0s autopkgtest [23:11:40]: starting date and time: 2024-11-23 23:11:40+0000 0s autopkgtest [23:11:40]: git checkout: 0acbae0a WIP show VirtSubproc stderr in real-time 0s autopkgtest [23:11:40]: host juju-7f2275-prod-proposed-migration-environment-2; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.8j2fv9x8/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:rdkit --apt-upgrade rdkit --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=rdkit/202309.3-7 -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest-ppc64el --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-2@bos03-ppc64el-4.secgroup --name adt-plucky-ppc64el-rdkit-20241123-231140-juju-7f2275-prod-proposed-migration-environment-2-1d1ed854-5b3f-41e9-a3d0-c18f300b3eed --image adt/ubuntu-plucky-ppc64el-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-2 --net-id=net_prod-proposed-migration-ppc64el -e TERM=linux -e ''"'"'http_proxy=http://squid.internal:3128'"'"'' -e ''"'"'https_proxy=http://squid.internal:3128'"'"'' -e ''"'"'no_proxy=127.0.0.1,127.0.1.1,login.ubuntu.com,localhost,localdomain,novalocal,internal,archive.ubuntu.com,ports.ubuntu.com,security.ubuntu.com,ddebs.ubuntu.com,changelogs.ubuntu.com,keyserver.ubuntu.com,launchpadlibrarian.net,launchpadcontent.net,launchpad.net,10.24.0.0/24,keystone.ps5.canonical.com,objectstorage.prodstack5.canonical.com'"'"'' --mirror=http://ftpmaster.internal/ubuntu/ 80s autopkgtest [23:13:00]: testbed dpkg architecture: ppc64el 80s autopkgtest [23:13:00]: testbed apt version: 2.9.8 80s autopkgtest [23:13:00]: @@@@@@@@@@@@@@@@@@@@ test bed setup 81s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [73.9 kB] 81s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [13.6 kB] 81s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [9704 B] 81s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [50.6 kB] 81s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [906 kB] 82s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main ppc64el Packages [62.6 kB] 82s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/restricted ppc64el Packages [756 B] 82s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/universe ppc64el Packages [756 kB] 82s Get:9 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse ppc64el Packages [9468 B] 82s Fetched 1883 kB in 1s (2011 kB/s) 82s Reading package lists... 84s Reading package lists... 84s Building dependency tree... 84s Reading state information... 85s Calculating upgrade... 85s The following package was automatically installed and is no longer required: 85s libsgutils2-1.46-2 85s Use 'sudo apt autoremove' to remove it. 85s The following NEW packages will be installed: 85s libsgutils2-1.48 85s The following packages will be upgraded: 85s bash bpftrace curl debconf debconf-i18n distro-info dracut-install 85s gir1.2-girepository-2.0 gir1.2-glib-2.0 hostname init init-system-helpers 85s libaudit-common libaudit1 libcurl3t64-gnutls libcurl4t64 85s libgirepository-1.0-1 libglib2.0-0t64 libglib2.0-data liblzma5 85s libpam-modules libpam-modules-bin libpam-runtime libpam0g libplymouth5 85s libselinux1 libsemanage-common libsemanage2 linux-base lsvpd lxd-installer 85s openssh-client openssh-server openssh-sftp-server pinentry-curses plymouth 85s plymouth-theme-ubuntu-text python3-blinker python3-dbus python3-debconf 85s python3-gi python3-jsonschema-specifications python3-rpds-py python3-yaml 85s sg3-utils sg3-utils-udev vim-common vim-tiny xxd xz-utils 85s 50 upgraded, 1 newly installed, 0 to remove and 0 not upgraded. 85s Need to get 14.1 MB of archives. 85s After this operation, 3675 kB of additional disk space will be used. 85s Get:1 http://ftpmaster.internal/ubuntu plucky/main ppc64el bash ppc64el 5.2.32-1ubuntu2 [979 kB] 85s Get:2 http://ftpmaster.internal/ubuntu plucky/main ppc64el hostname ppc64el 3.25 [11.3 kB] 85s Get:3 http://ftpmaster.internal/ubuntu plucky/main ppc64el init-system-helpers all 1.67ubuntu1 [39.1 kB] 85s Get:4 http://ftpmaster.internal/ubuntu plucky/main ppc64el libaudit-common all 1:4.0.2-2ubuntu1 [6578 B] 85s Get:5 http://ftpmaster.internal/ubuntu plucky/main ppc64el libaudit1 ppc64el 1:4.0.2-2ubuntu1 [59.6 kB] 85s Get:6 http://ftpmaster.internal/ubuntu plucky/main ppc64el debconf-i18n all 1.5.87ubuntu1 [204 kB] 85s Get:7 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-debconf all 1.5.87ubuntu1 [4156 B] 85s Get:8 http://ftpmaster.internal/ubuntu plucky/main ppc64el debconf all 1.5.87ubuntu1 [124 kB] 85s Get:9 http://ftpmaster.internal/ubuntu plucky/main ppc64el libpam0g ppc64el 1.5.3-7ubuntu4 [76.2 kB] 85s Get:10 http://ftpmaster.internal/ubuntu plucky/main ppc64el libselinux1 ppc64el 3.7-3ubuntu1 [100 kB] 85s Get:11 http://ftpmaster.internal/ubuntu plucky/main ppc64el libpam-modules-bin ppc64el 1.5.3-7ubuntu4 [57.6 kB] 85s Get:12 http://ftpmaster.internal/ubuntu plucky/main ppc64el libpam-modules ppc64el 1.5.3-7ubuntu4 [325 kB] 85s Get:13 http://ftpmaster.internal/ubuntu plucky/main ppc64el init ppc64el 1.67ubuntu1 [6432 B] 85s Get:14 http://ftpmaster.internal/ubuntu plucky/main ppc64el openssh-sftp-server ppc64el 1:9.9p1-3ubuntu2 [43.4 kB] 85s Get:15 http://ftpmaster.internal/ubuntu plucky/main ppc64el openssh-server ppc64el 1:9.9p1-3ubuntu2 [680 kB] 85s Get:16 http://ftpmaster.internal/ubuntu plucky/main ppc64el openssh-client ppc64el 1:9.9p1-3ubuntu2 [1169 kB] 85s Get:17 http://ftpmaster.internal/ubuntu plucky/main ppc64el libpam-runtime all 1.5.3-7ubuntu4 [40.8 kB] 85s Get:18 http://ftpmaster.internal/ubuntu plucky/main ppc64el liblzma5 ppc64el 5.6.3-1 [172 kB] 85s Get:19 http://ftpmaster.internal/ubuntu plucky/main ppc64el libsemanage-common all 3.7-2build1 [7186 B] 85s Get:20 http://ftpmaster.internal/ubuntu plucky/main ppc64el libsemanage2 ppc64el 3.7-2build1 [115 kB] 85s Get:21 http://ftpmaster.internal/ubuntu plucky/main ppc64el distro-info ppc64el 1.12 [20.0 kB] 85s Get:22 http://ftpmaster.internal/ubuntu plucky/main ppc64el gir1.2-girepository-2.0 ppc64el 1.82.0-2 [25.3 kB] 85s Get:23 http://ftpmaster.internal/ubuntu plucky/main ppc64el gir1.2-glib-2.0 ppc64el 2.82.2-3 [182 kB] 85s Get:24 http://ftpmaster.internal/ubuntu plucky/main ppc64el libglib2.0-0t64 ppc64el 2.82.2-3 [1787 kB] 86s Get:25 http://ftpmaster.internal/ubuntu plucky/main ppc64el libgirepository-1.0-1 ppc64el 1.82.0-2 [95.5 kB] 86s Get:26 http://ftpmaster.internal/ubuntu plucky/main ppc64el libglib2.0-data all 2.82.2-3 [51.7 kB] 86s Get:27 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-dbus ppc64el 1.3.2-5build4 [117 kB] 86s Get:28 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-gi ppc64el 3.50.0-3build1 [308 kB] 86s Get:29 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-yaml ppc64el 6.0.2-1build1 [180 kB] 86s Get:30 http://ftpmaster.internal/ubuntu plucky/main ppc64el vim-tiny ppc64el 2:9.1.0861-1ubuntu1 [1078 kB] 86s Get:31 http://ftpmaster.internal/ubuntu plucky/main ppc64el vim-common all 2:9.1.0861-1ubuntu1 [395 kB] 86s Get:32 http://ftpmaster.internal/ubuntu plucky/main ppc64el xxd ppc64el 2:9.1.0861-1ubuntu1 [67.9 kB] 86s Get:33 http://ftpmaster.internal/ubuntu plucky/main ppc64el libplymouth5 ppc64el 24.004.60-2ubuntu3 [169 kB] 86s Get:34 http://ftpmaster.internal/ubuntu plucky/main ppc64el libsgutils2-1.48 ppc64el 1.48-0ubuntu1 [133 kB] 86s Get:35 http://ftpmaster.internal/ubuntu plucky/main ppc64el lsvpd ppc64el 1.7.14-1ubuntu3 [162 kB] 86s Get:36 http://ftpmaster.internal/ubuntu plucky/main ppc64el plymouth-theme-ubuntu-text ppc64el 24.004.60-2ubuntu3 [11.1 kB] 86s Get:37 http://ftpmaster.internal/ubuntu plucky/main ppc64el plymouth ppc64el 24.004.60-2ubuntu3 [152 kB] 86s Get:38 http://ftpmaster.internal/ubuntu plucky/main ppc64el xz-utils ppc64el 5.6.3-1 [280 kB] 86s Get:39 http://ftpmaster.internal/ubuntu plucky/main ppc64el bpftrace ppc64el 0.21.2-2ubuntu3 [1898 kB] 86s Get:40 http://ftpmaster.internal/ubuntu plucky/main ppc64el curl ppc64el 8.9.1-2ubuntu3 [247 kB] 86s Get:41 http://ftpmaster.internal/ubuntu plucky/main ppc64el libcurl4t64 ppc64el 8.9.1-2ubuntu3 [464 kB] 86s Get:42 http://ftpmaster.internal/ubuntu plucky/main ppc64el dracut-install ppc64el 105-2ubuntu2 [38.5 kB] 86s Get:43 http://ftpmaster.internal/ubuntu plucky/main ppc64el libcurl3t64-gnutls ppc64el 8.9.1-2ubuntu3 [461 kB] 86s Get:44 http://ftpmaster.internal/ubuntu plucky/main ppc64el linux-base all 4.10.1ubuntu1 [34.8 kB] 86s Get:45 http://ftpmaster.internal/ubuntu plucky/main ppc64el lxd-installer all 10 [5264 B] 86s Get:46 http://ftpmaster.internal/ubuntu plucky/main ppc64el pinentry-curses ppc64el 1.3.1-0ubuntu2 [43.5 kB] 86s Get:47 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-blinker all 1.9.0-1 [10.7 kB] 86s Get:48 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-rpds-py ppc64el 0.21.0-2ubuntu1 [338 kB] 86s Get:49 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-jsonschema-specifications all 2023.12.1-2 [9116 B] 86s Get:50 http://ftpmaster.internal/ubuntu plucky/main ppc64el sg3-utils ppc64el 1.48-0ubuntu1 [1070 kB] 86s Get:51 http://ftpmaster.internal/ubuntu plucky/main ppc64el sg3-utils-udev all 1.48-0ubuntu1 [6608 B] 86s Preconfiguring packages ... 86s Fetched 14.1 MB in 1s (11.6 MB/s) 87s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 73847 files and directories currently installed.) 87s Preparing to unpack .../bash_5.2.32-1ubuntu2_ppc64el.deb ... 87s Unpacking bash (5.2.32-1ubuntu2) over (5.2.32-1ubuntu1) ... 87s Setting up bash (5.2.32-1ubuntu2) ... 87s update-alternatives: using /usr/share/man/man7/bash-builtins.7.gz to provide /usr/share/man/man7/builtins.7.gz (builtins.7.gz) in auto mode 87s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 73847 files and directories currently installed.) 87s Preparing to unpack .../hostname_3.25_ppc64el.deb ... 87s Unpacking hostname (3.25) over (3.23+nmu2ubuntu2) ... 87s Setting up hostname (3.25) ... 87s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 73847 files and directories currently installed.) 87s Preparing to unpack .../init-system-helpers_1.67ubuntu1_all.deb ... 87s Unpacking init-system-helpers (1.67ubuntu1) over (1.66ubuntu1) ... 87s Setting up init-system-helpers (1.67ubuntu1) ... 87s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 73847 files and directories currently installed.) 87s Preparing to unpack .../libaudit-common_1%3a4.0.2-2ubuntu1_all.deb ... 87s Unpacking libaudit-common (1:4.0.2-2ubuntu1) over (1:4.0.1-1ubuntu2) ... 87s Setting up libaudit-common (1:4.0.2-2ubuntu1) ... 87s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 73847 files and directories currently installed.) 87s Preparing to unpack .../libaudit1_1%3a4.0.2-2ubuntu1_ppc64el.deb ... 87s Unpacking libaudit1:ppc64el (1:4.0.2-2ubuntu1) over (1:4.0.1-1ubuntu2) ... 87s Setting up libaudit1:ppc64el (1:4.0.2-2ubuntu1) ... 87s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 73847 files and directories currently installed.) 87s Preparing to unpack .../debconf-i18n_1.5.87ubuntu1_all.deb ... 87s Unpacking debconf-i18n (1.5.87ubuntu1) over (1.5.86ubuntu1) ... 87s Preparing to unpack .../python3-debconf_1.5.87ubuntu1_all.deb ... 87s Unpacking python3-debconf (1.5.87ubuntu1) over (1.5.86ubuntu1) ... 87s Preparing to unpack .../debconf_1.5.87ubuntu1_all.deb ... 87s Unpacking debconf (1.5.87ubuntu1) over (1.5.86ubuntu1) ... 87s Setting up debconf (1.5.87ubuntu1) ... 87s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 73847 files and directories currently installed.) 87s Preparing to unpack .../libpam0g_1.5.3-7ubuntu4_ppc64el.deb ... 87s Unpacking libpam0g:ppc64el (1.5.3-7ubuntu4) over (1.5.3-7ubuntu2) ... 87s Setting up libpam0g:ppc64el (1.5.3-7ubuntu4) ... 87s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 73847 files and directories currently installed.) 87s Preparing to unpack .../libselinux1_3.7-3ubuntu1_ppc64el.deb ... 87s Unpacking libselinux1:ppc64el (3.7-3ubuntu1) over (3.5-2ubuntu5) ... 87s Setting up libselinux1:ppc64el (3.7-3ubuntu1) ... 88s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 73847 files and directories currently installed.) 88s Preparing to unpack .../libpam-modules-bin_1.5.3-7ubuntu4_ppc64el.deb ... 88s Unpacking libpam-modules-bin (1.5.3-7ubuntu4) over (1.5.3-7ubuntu2) ... 88s Setting up libpam-modules-bin (1.5.3-7ubuntu4) ... 88s pam_namespace.service is a disabled or a static unit not running, not starting it. 88s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 73847 files and directories currently installed.) 88s Preparing to unpack .../libpam-modules_1.5.3-7ubuntu4_ppc64el.deb ... 88s Unpacking libpam-modules:ppc64el (1.5.3-7ubuntu4) over (1.5.3-7ubuntu2) ... 88s Setting up libpam-modules:ppc64el (1.5.3-7ubuntu4) ... 88s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 73847 files and directories currently installed.) 88s Preparing to unpack .../init_1.67ubuntu1_ppc64el.deb ... 88s Unpacking init (1.67ubuntu1) over (1.66ubuntu1) ... 88s Preparing to unpack .../openssh-sftp-server_1%3a9.9p1-3ubuntu2_ppc64el.deb ... 88s Unpacking openssh-sftp-server (1:9.9p1-3ubuntu2) over (1:9.7p1-7ubuntu5) ... 88s Preparing to unpack .../openssh-server_1%3a9.9p1-3ubuntu2_ppc64el.deb ... 88s Unpacking openssh-server (1:9.9p1-3ubuntu2) over (1:9.7p1-7ubuntu5) ... 88s Preparing to unpack .../openssh-client_1%3a9.9p1-3ubuntu2_ppc64el.deb ... 88s Unpacking openssh-client (1:9.9p1-3ubuntu2) over (1:9.7p1-7ubuntu5) ... 88s Preparing to unpack .../libpam-runtime_1.5.3-7ubuntu4_all.deb ... 88s Unpacking libpam-runtime (1.5.3-7ubuntu4) over (1.5.3-7ubuntu2) ... 88s Setting up libpam-runtime (1.5.3-7ubuntu4) ... 89s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 73849 files and directories currently installed.) 89s Preparing to unpack .../liblzma5_5.6.3-1_ppc64el.deb ... 89s Unpacking liblzma5:ppc64el (5.6.3-1) over (5.6.2-2) ... 89s Setting up liblzma5:ppc64el (5.6.3-1) ... 89s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 73849 files and directories currently installed.) 89s Preparing to unpack .../libsemanage-common_3.7-2build1_all.deb ... 89s Unpacking libsemanage-common (3.7-2build1) over (3.5-1build6) ... 89s Setting up libsemanage-common (3.7-2build1) ... 89s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 73848 files and directories currently installed.) 89s Preparing to unpack .../libsemanage2_3.7-2build1_ppc64el.deb ... 89s Unpacking libsemanage2:ppc64el (3.7-2build1) over (3.5-1build6) ... 89s Setting up libsemanage2:ppc64el (3.7-2build1) ... 89s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 73848 files and directories currently installed.) 89s Preparing to unpack .../00-distro-info_1.12_ppc64el.deb ... 89s Unpacking distro-info (1.12) over (1.9) ... 89s Preparing to unpack .../01-gir1.2-girepository-2.0_1.82.0-2_ppc64el.deb ... 89s Unpacking gir1.2-girepository-2.0:ppc64el (1.82.0-2) over (1.80.1-4) ... 89s Preparing to unpack .../02-gir1.2-glib-2.0_2.82.2-3_ppc64el.deb ... 89s Unpacking gir1.2-glib-2.0:ppc64el (2.82.2-3) over (2.82.1-0ubuntu1) ... 89s Preparing to unpack .../03-libglib2.0-0t64_2.82.2-3_ppc64el.deb ... 89s Unpacking libglib2.0-0t64:ppc64el (2.82.2-3) over (2.82.1-0ubuntu1) ... 89s Preparing to unpack .../04-libgirepository-1.0-1_1.82.0-2_ppc64el.deb ... 89s Unpacking libgirepository-1.0-1:ppc64el (1.82.0-2) over (1.80.1-4) ... 89s Preparing to unpack .../05-libglib2.0-data_2.82.2-3_all.deb ... 89s Unpacking libglib2.0-data (2.82.2-3) over (2.82.1-0ubuntu1) ... 89s Preparing to unpack .../06-python3-dbus_1.3.2-5build4_ppc64el.deb ... 89s Unpacking python3-dbus (1.3.2-5build4) over (1.3.2-5build3) ... 89s Preparing to unpack .../07-python3-gi_3.50.0-3build1_ppc64el.deb ... 89s Unpacking python3-gi (3.50.0-3build1) over (3.50.0-3) ... 89s Preparing to unpack .../08-python3-yaml_6.0.2-1build1_ppc64el.deb ... 89s Unpacking python3-yaml (6.0.2-1build1) over (6.0.2-1) ... 89s Preparing to unpack .../09-vim-tiny_2%3a9.1.0861-1ubuntu1_ppc64el.deb ... 89s Unpacking vim-tiny (2:9.1.0861-1ubuntu1) over (2:9.1.0777-1ubuntu1) ... 89s Preparing to unpack .../10-vim-common_2%3a9.1.0861-1ubuntu1_all.deb ... 89s Unpacking vim-common (2:9.1.0861-1ubuntu1) over (2:9.1.0777-1ubuntu1) ... 89s Preparing to unpack .../11-xxd_2%3a9.1.0861-1ubuntu1_ppc64el.deb ... 89s Unpacking xxd (2:9.1.0861-1ubuntu1) over (2:9.1.0777-1ubuntu1) ... 89s Preparing to unpack .../12-libplymouth5_24.004.60-2ubuntu3_ppc64el.deb ... 89s Unpacking libplymouth5:ppc64el (24.004.60-2ubuntu3) over (24.004.60-1ubuntu11) ... 89s Selecting previously unselected package libsgutils2-1.48:ppc64el. 89s Preparing to unpack .../13-libsgutils2-1.48_1.48-0ubuntu1_ppc64el.deb ... 89s Unpacking libsgutils2-1.48:ppc64el (1.48-0ubuntu1) ... 89s Preparing to unpack .../14-lsvpd_1.7.14-1ubuntu3_ppc64el.deb ... 89s Unpacking lsvpd (1.7.14-1ubuntu3) over (1.7.14-1ubuntu2) ... 89s Preparing to unpack .../15-plymouth-theme-ubuntu-text_24.004.60-2ubuntu3_ppc64el.deb ... 89s Unpacking plymouth-theme-ubuntu-text (24.004.60-2ubuntu3) over (24.004.60-1ubuntu11) ... 89s Preparing to unpack .../16-plymouth_24.004.60-2ubuntu3_ppc64el.deb ... 89s Unpacking plymouth (24.004.60-2ubuntu3) over (24.004.60-1ubuntu11) ... 89s Preparing to unpack .../17-xz-utils_5.6.3-1_ppc64el.deb ... 89s Unpacking xz-utils (5.6.3-1) over (5.6.2-2) ... 89s Preparing to unpack .../18-bpftrace_0.21.2-2ubuntu3_ppc64el.deb ... 89s Unpacking bpftrace (0.21.2-2ubuntu3) over (0.21.2-2ubuntu2) ... 90s Preparing to unpack .../19-curl_8.9.1-2ubuntu3_ppc64el.deb ... 90s Unpacking curl (8.9.1-2ubuntu3) over (8.9.1-2ubuntu2) ... 90s Preparing to unpack .../20-libcurl4t64_8.9.1-2ubuntu3_ppc64el.deb ... 90s Unpacking libcurl4t64:ppc64el (8.9.1-2ubuntu3) over (8.9.1-2ubuntu2) ... 90s Preparing to unpack .../21-dracut-install_105-2ubuntu2_ppc64el.deb ... 90s Unpacking dracut-install (105-2ubuntu2) over (105-1ubuntu1) ... 90s Preparing to unpack .../22-libcurl3t64-gnutls_8.9.1-2ubuntu3_ppc64el.deb ... 90s Unpacking libcurl3t64-gnutls:ppc64el (8.9.1-2ubuntu3) over (8.9.1-2ubuntu2) ... 90s Preparing to unpack .../23-linux-base_4.10.1ubuntu1_all.deb ... 90s Unpacking linux-base (4.10.1ubuntu1) over (4.5ubuntu9) ... 90s Preparing to unpack .../24-lxd-installer_10_all.deb ... 90s Unpacking lxd-installer (10) over (9) ... 90s Preparing to unpack .../25-pinentry-curses_1.3.1-0ubuntu2_ppc64el.deb ... 90s Unpacking pinentry-curses (1.3.1-0ubuntu2) over (1.2.1-3ubuntu5) ... 90s Preparing to unpack .../26-python3-blinker_1.9.0-1_all.deb ... 90s Unpacking python3-blinker (1.9.0-1) over (1.8.2-1) ... 90s Preparing to unpack .../27-python3-rpds-py_0.21.0-2ubuntu1_ppc64el.deb ... 90s Unpacking python3-rpds-py (0.21.0-2ubuntu1) over (0.20.0-0ubuntu3) ... 90s Preparing to unpack .../28-python3-jsonschema-specifications_2023.12.1-2_all.deb ... 90s Unpacking python3-jsonschema-specifications (2023.12.1-2) over (2023.12.1-1ubuntu1) ... 90s Preparing to unpack .../29-sg3-utils_1.48-0ubuntu1_ppc64el.deb ... 90s Unpacking sg3-utils (1.48-0ubuntu1) over (1.46-3ubuntu5) ... 90s Preparing to unpack .../30-sg3-utils-udev_1.48-0ubuntu1_all.deb ... 90s Unpacking sg3-utils-udev (1.48-0ubuntu1) over (1.46-3ubuntu5) ... 90s Setting up pinentry-curses (1.3.1-0ubuntu2) ... 90s Setting up distro-info (1.12) ... 90s Setting up linux-base (4.10.1ubuntu1) ... 90s Setting up init (1.67ubuntu1) ... 90s Setting up libcurl4t64:ppc64el (8.9.1-2ubuntu3) ... 90s Setting up bpftrace (0.21.2-2ubuntu3) ... 90s Setting up openssh-client (1:9.9p1-3ubuntu2) ... 90s Setting up python3-debconf (1.5.87ubuntu1) ... 90s Setting up libcurl3t64-gnutls:ppc64el (8.9.1-2ubuntu3) ... 90s Setting up libsgutils2-1.48:ppc64el (1.48-0ubuntu1) ... 90s Setting up python3-yaml (6.0.2-1build1) ... 90s Setting up debconf-i18n (1.5.87ubuntu1) ... 90s Setting up xxd (2:9.1.0861-1ubuntu1) ... 90s Setting up libglib2.0-0t64:ppc64el (2.82.2-3) ... 90s No schema files found: doing nothing. 90s Setting up libglib2.0-data (2.82.2-3) ... 90s Setting up vim-common (2:9.1.0861-1ubuntu1) ... 90s Setting up xz-utils (5.6.3-1) ... 90s Setting up gir1.2-glib-2.0:ppc64el (2.82.2-3) ... 90s Setting up lxd-installer (10) ... 91s Setting up python3-rpds-py (0.21.0-2ubuntu1) ... 91s Setting up dracut-install (105-2ubuntu2) ... 91s Setting up libplymouth5:ppc64el (24.004.60-2ubuntu3) ... 91s Setting up libgirepository-1.0-1:ppc64el (1.82.0-2) ... 91s Setting up curl (8.9.1-2ubuntu3) ... 91s Setting up python3-jsonschema-specifications (2023.12.1-2) ... 91s Setting up sg3-utils (1.48-0ubuntu1) ... 91s Setting up python3-blinker (1.9.0-1) ... 91s Setting up openssh-sftp-server (1:9.9p1-3ubuntu2) ... 91s Setting up python3-dbus (1.3.2-5build4) ... 91s Setting up openssh-server (1:9.9p1-3ubuntu2) ... 91s Installing new version of config file /etc/ssh/moduli ... 91s Replacing config file /etc/ssh/sshd_config with new version 92s Setting up plymouth (24.004.60-2ubuntu3) ... 92s update-initramfs: Generating /boot/initrd.img-6.11.0-8-generic 92s W: No lz4 in /usr/bin:/sbin:/bin, using gzip 100s update-rc.d: warning: start and stop actions are no longer supported; falling back to defaults 100s update-rc.d: warning: start and stop actions are no longer supported; falling back to defaults 100s Setting up lsvpd (1.7.14-1ubuntu3) ... 100s Setting up vim-tiny (2:9.1.0861-1ubuntu1) ... 100s Setting up sg3-utils-udev (1.48-0ubuntu1) ... 100s update-initramfs: deferring update (trigger activated) 100s Setting up plymouth-theme-ubuntu-text (24.004.60-2ubuntu3) ... 100s update-initramfs: deferring update (trigger activated) 100s Setting up gir1.2-girepository-2.0:ppc64el (1.82.0-2) ... 100s Setting up python3-gi (3.50.0-3build1) ... 100s Processing triggers for install-info (7.1.1-1) ... 100s Processing triggers for initramfs-tools (0.142ubuntu35) ... 100s update-initramfs: Generating /boot/initrd.img-6.11.0-8-generic 100s W: No lz4 in /usr/bin:/sbin:/bin, using gzip 107s Processing triggers for libc-bin (2.40-1ubuntu3) ... 107s Processing triggers for ufw (0.36.2-8) ... 107s Processing triggers for man-db (2.13.0-1) ... 109s Processing triggers for debianutils (5.21) ... 109s Reading package lists... 109s Building dependency tree... 109s Reading state information... 109s The following packages will be REMOVED: 109s libsgutils2-1.46-2* 109s 0 upgraded, 0 newly installed, 1 to remove and 0 not upgraded. 109s After this operation, 380 kB disk space will be freed. 109s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 73882 files and directories currently installed.) 109s Removing libsgutils2-1.46-2:ppc64el (1.46-3ubuntu5) ... 109s Processing triggers for libc-bin (2.40-1ubuntu3) ... 110s Hit:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease 110s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 110s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 110s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 111s Reading package lists... 111s Reading package lists... 111s Building dependency tree... 111s Reading state information... 111s Calculating upgrade... 111s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 111s Reading package lists... 112s Building dependency tree... 112s Reading state information... 112s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 112s autopkgtest [23:13:32]: rebooting testbed after setup commands that affected boot 116s autopkgtest-virt-ssh: WARNING: ssh connection failed. Retrying in 3 seconds... 142s autopkgtest [23:14:02]: testbed running kernel: Linux 6.11.0-8-generic #8-Ubuntu SMP Mon Sep 16 13:49:23 UTC 2024 144s autopkgtest [23:14:04]: @@@@@@@@@@@@@@@@@@@@ apt-source rdkit 150s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed/universe rdkit 202309.3-7 (dsc) [2959 B] 150s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/universe rdkit 202309.3-7 (tar) [61.9 MB] 150s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/universe rdkit 202309.3-7 (diff) [25.2 kB] 150s gpgv: Signature made Mon Sep 23 11:07:49 2024 UTC 150s gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 150s gpgv: issuer "merkys@debian.org" 150s gpgv: Can't check signature: No public key 150s dpkg-source: warning: cannot verify inline signature for ./rdkit_202309.3-7.dsc: no acceptable signature found 153s autopkgtest [23:14:13]: testing package rdkit version 202309.3-7 154s autopkgtest [23:14:14]: build not needed 162s autopkgtest [23:14:22]: test installcheck: preparing testbed 163s Reading package lists... 163s Building dependency tree... 163s Reading state information... 163s Starting pkgProblemResolver with broken count: 0 163s Starting 2 pkgProblemResolver with broken count: 0 163s Done 164s The following additional packages will be installed: 164s fontconfig-config fonts-freefont-ttf libblas3 libboost-iostreams1.83.0 164s libboost-python1.83.0 libboost-serialization1.83.0 libcairo2 libcoordgen3 164s libfontconfig1 libgfortran5 libinchi1.07 libjs-jquery libjs-underscore 164s libjson-perl liblapack3 libmaeparser1 libpixman-1-0 libpq5 librdkit-dev 164s librdkit1t64 libxcb-render0 libxcb-shm0 libxrender1 libxslt1.1 postgresql-17 164s postgresql-17-rdkit postgresql-client-17 postgresql-client-common 164s postgresql-common python3-numpy python3-rdkit rdkit-data rdkit-doc ssl-cert 164s Suggested packages: 164s postgresql-doc-17 gcc gfortran python-numpy-doc python3-dev python3-pytest 164s Recommended packages: 164s javascript-common libjson-xs-perl 164s The following NEW packages will be installed: 164s autopkgtest-satdep fontconfig-config fonts-freefont-ttf libblas3 164s libboost-iostreams1.83.0 libboost-python1.83.0 libboost-serialization1.83.0 164s libcairo2 libcoordgen3 libfontconfig1 libgfortran5 libinchi1.07 libjs-jquery 164s libjs-underscore libjson-perl liblapack3 libmaeparser1 libpixman-1-0 libpq5 164s librdkit-dev librdkit1t64 libxcb-render0 libxcb-shm0 libxrender1 libxslt1.1 164s postgresql-17 postgresql-17-rdkit postgresql-client-17 164s postgresql-client-common postgresql-common python3-numpy python3-rdkit 164s rdkit-data rdkit-doc ssl-cert 164s 0 upgraded, 35 newly installed, 0 to remove and 0 not upgraded. 164s Need to get 70.3 MB/70.3 MB of archives. 164s After this operation, 366 MB of additional disk space will be used. 164s Get:1 /tmp/autopkgtest.ZWuZ9y/1-autopkgtest-satdep.deb autopkgtest-satdep ppc64el 0 [760 B] 164s Get:2 http://ftpmaster.internal/ubuntu plucky/main ppc64el libjson-perl all 4.10000-1 [81.9 kB] 164s Get:3 http://ftpmaster.internal/ubuntu plucky/main ppc64el postgresql-client-common all 262 [36.7 kB] 164s Get:4 http://ftpmaster.internal/ubuntu plucky/main ppc64el ssl-cert all 1.1.3ubuntu1 [18.7 kB] 164s Get:5 http://ftpmaster.internal/ubuntu plucky/main ppc64el postgresql-common all 262 [162 kB] 164s Get:6 http://ftpmaster.internal/ubuntu plucky/main ppc64el fonts-freefont-ttf all 20211204+svn4273-2 [5641 kB] 164s Get:7 http://ftpmaster.internal/ubuntu plucky/main ppc64el fontconfig-config ppc64el 2.15.0-1.1ubuntu2 [37.4 kB] 164s Get:8 http://ftpmaster.internal/ubuntu plucky/main ppc64el libblas3 ppc64el 3.12.0-4 [222 kB] 164s Get:9 http://ftpmaster.internal/ubuntu plucky/main ppc64el libboost-iostreams1.83.0 ppc64el 1.83.0-3.2ubuntu2 [260 kB] 164s Get:10 http://ftpmaster.internal/ubuntu plucky/main ppc64el libboost-python1.83.0 ppc64el 1.83.0-3.2ubuntu2 [316 kB] 164s Get:11 http://ftpmaster.internal/ubuntu plucky/universe ppc64el libboost-serialization1.83.0 ppc64el 1.83.0-3.2ubuntu2 [348 kB] 164s Get:12 http://ftpmaster.internal/ubuntu plucky/main ppc64el libfontconfig1 ppc64el 2.15.0-1.1ubuntu2 [190 kB] 164s Get:13 http://ftpmaster.internal/ubuntu plucky/main ppc64el libpixman-1-0 ppc64el 0.44.0-3 [334 kB] 164s Get:14 http://ftpmaster.internal/ubuntu plucky/main ppc64el libxcb-render0 ppc64el 1.17.0-2 [17.2 kB] 164s Get:15 http://ftpmaster.internal/ubuntu plucky/main ppc64el libxcb-shm0 ppc64el 1.17.0-2 [5980 B] 164s Get:16 http://ftpmaster.internal/ubuntu plucky/main ppc64el libxrender1 ppc64el 1:0.9.10-1.1build1 [23.1 kB] 164s Get:17 http://ftpmaster.internal/ubuntu plucky/main ppc64el libcairo2 ppc64el 1.18.2-2 [747 kB] 164s Get:18 http://ftpmaster.internal/ubuntu plucky/universe ppc64el libcoordgen3 ppc64el 3.0.2-1 [263 kB] 164s Get:19 http://ftpmaster.internal/ubuntu plucky/main ppc64el libgfortran5 ppc64el 14.2.0-8ubuntu1 [571 kB] 164s Get:20 http://ftpmaster.internal/ubuntu plucky/universe ppc64el libinchi1.07 ppc64el 1.07.1+dfsg-5 [775 kB] 164s Get:21 http://ftpmaster.internal/ubuntu plucky/main ppc64el libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 164s Get:22 http://ftpmaster.internal/ubuntu plucky/main ppc64el libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 164s Get:23 http://ftpmaster.internal/ubuntu plucky/main ppc64el liblapack3 ppc64el 3.12.0-4 [2814 kB] 165s Get:24 http://ftpmaster.internal/ubuntu plucky/universe ppc64el libmaeparser1 ppc64el 1.3.1-1build1 [96.1 kB] 165s Get:25 http://ftpmaster.internal/ubuntu plucky/main ppc64el libpq5 ppc64el 17.0-1 [280 kB] 165s Get:26 http://ftpmaster.internal/ubuntu plucky-proposed/universe ppc64el librdkit1t64 ppc64el 202309.3-7 [5808 kB] 165s Get:27 http://ftpmaster.internal/ubuntu plucky-proposed/universe ppc64el librdkit-dev ppc64el 202309.3-7 [305 kB] 165s Get:28 http://ftpmaster.internal/ubuntu plucky/main ppc64el libxslt1.1 ppc64el 1.1.39-0exp1ubuntu1 [191 kB] 165s Get:29 http://ftpmaster.internal/ubuntu plucky/main ppc64el postgresql-client-17 ppc64el 17.0-1 [2251 kB] 165s Get:30 http://ftpmaster.internal/ubuntu plucky/main ppc64el postgresql-17 ppc64el 17.0-1 [19.3 MB] 165s Get:31 http://ftpmaster.internal/ubuntu plucky-proposed/universe ppc64el postgresql-17-rdkit ppc64el 202309.3-7 [375 kB] 165s Get:32 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-numpy ppc64el 1:1.26.4+ds-11ubuntu1 [5148 kB] 165s Get:33 http://ftpmaster.internal/ubuntu plucky-proposed/universe ppc64el rdkit-data all 202309.3-7 [12.6 MB] 166s Get:34 http://ftpmaster.internal/ubuntu plucky-proposed/universe ppc64el python3-rdkit ppc64el 202309.3-7 [4855 kB] 166s Get:35 http://ftpmaster.internal/ubuntu plucky-proposed/universe ppc64el rdkit-doc all 202309.3-7 [5829 kB] 166s Preconfiguring packages ... 166s Fetched 70.3 MB in 2s (32.0 MB/s) 166s Selecting previously unselected package libjson-perl. 166s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 73877 files and directories currently installed.) 166s Preparing to unpack .../00-libjson-perl_4.10000-1_all.deb ... 166s Unpacking libjson-perl (4.10000-1) ... 166s Selecting previously unselected package postgresql-client-common. 166s Preparing to unpack .../01-postgresql-client-common_262_all.deb ... 166s Unpacking postgresql-client-common (262) ... 166s Selecting previously unselected package ssl-cert. 166s Preparing to unpack .../02-ssl-cert_1.1.3ubuntu1_all.deb ... 166s Unpacking ssl-cert (1.1.3ubuntu1) ... 166s Selecting previously unselected package postgresql-common. 166s Preparing to unpack .../03-postgresql-common_262_all.deb ... 166s Adding 'diversion of /usr/bin/pg_config to /usr/bin/pg_config.libpq-dev by postgresql-common' 166s Unpacking postgresql-common (262) ... 166s Selecting previously unselected package fonts-freefont-ttf. 166s Preparing to unpack .../04-fonts-freefont-ttf_20211204+svn4273-2_all.deb ... 166s Unpacking fonts-freefont-ttf (20211204+svn4273-2) ... 167s Selecting previously unselected package fontconfig-config. 167s Preparing to unpack .../05-fontconfig-config_2.15.0-1.1ubuntu2_ppc64el.deb ... 167s Unpacking fontconfig-config (2.15.0-1.1ubuntu2) ... 167s Selecting previously unselected package libblas3:ppc64el. 167s Preparing to unpack .../06-libblas3_3.12.0-4_ppc64el.deb ... 167s Unpacking libblas3:ppc64el (3.12.0-4) ... 167s Selecting previously unselected package libboost-iostreams1.83.0:ppc64el. 167s Preparing to unpack .../07-libboost-iostreams1.83.0_1.83.0-3.2ubuntu2_ppc64el.deb ... 167s Unpacking libboost-iostreams1.83.0:ppc64el (1.83.0-3.2ubuntu2) ... 167s Selecting previously unselected package libboost-python1.83.0. 167s Preparing to unpack .../08-libboost-python1.83.0_1.83.0-3.2ubuntu2_ppc64el.deb ... 167s Unpacking libboost-python1.83.0 (1.83.0-3.2ubuntu2) ... 167s Selecting previously unselected package libboost-serialization1.83.0:ppc64el. 167s Preparing to unpack .../09-libboost-serialization1.83.0_1.83.0-3.2ubuntu2_ppc64el.deb ... 167s Unpacking libboost-serialization1.83.0:ppc64el (1.83.0-3.2ubuntu2) ... 167s Selecting previously unselected package libfontconfig1:ppc64el. 167s Preparing to unpack .../10-libfontconfig1_2.15.0-1.1ubuntu2_ppc64el.deb ... 167s Unpacking libfontconfig1:ppc64el (2.15.0-1.1ubuntu2) ... 167s Selecting previously unselected package libpixman-1-0:ppc64el. 167s Preparing to unpack .../11-libpixman-1-0_0.44.0-3_ppc64el.deb ... 167s Unpacking libpixman-1-0:ppc64el (0.44.0-3) ... 167s Selecting previously unselected package libxcb-render0:ppc64el. 167s Preparing to unpack .../12-libxcb-render0_1.17.0-2_ppc64el.deb ... 167s Unpacking libxcb-render0:ppc64el (1.17.0-2) ... 167s Selecting previously unselected package libxcb-shm0:ppc64el. 167s Preparing to unpack .../13-libxcb-shm0_1.17.0-2_ppc64el.deb ... 167s Unpacking libxcb-shm0:ppc64el (1.17.0-2) ... 167s Selecting previously unselected package libxrender1:ppc64el. 167s Preparing to unpack .../14-libxrender1_1%3a0.9.10-1.1build1_ppc64el.deb ... 167s Unpacking libxrender1:ppc64el (1:0.9.10-1.1build1) ... 167s Selecting previously unselected package libcairo2:ppc64el. 167s Preparing to unpack .../15-libcairo2_1.18.2-2_ppc64el.deb ... 167s Unpacking libcairo2:ppc64el (1.18.2-2) ... 167s Selecting previously unselected package libcoordgen3:ppc64el. 167s Preparing to unpack .../16-libcoordgen3_3.0.2-1_ppc64el.deb ... 167s Unpacking libcoordgen3:ppc64el (3.0.2-1) ... 167s Selecting previously unselected package libgfortran5:ppc64el. 167s Preparing to unpack .../17-libgfortran5_14.2.0-8ubuntu1_ppc64el.deb ... 167s Unpacking libgfortran5:ppc64el (14.2.0-8ubuntu1) ... 167s Selecting previously unselected package libinchi1.07. 167s Preparing to unpack .../18-libinchi1.07_1.07.1+dfsg-5_ppc64el.deb ... 167s Unpacking libinchi1.07 (1.07.1+dfsg-5) ... 167s Selecting previously unselected package libjs-jquery. 167s Preparing to unpack .../19-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 167s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 167s Selecting previously unselected package libjs-underscore. 167s Preparing to unpack .../20-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 167s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 167s Selecting previously unselected package liblapack3:ppc64el. 167s Preparing to unpack .../21-liblapack3_3.12.0-4_ppc64el.deb ... 167s Unpacking liblapack3:ppc64el (3.12.0-4) ... 167s Selecting previously unselected package libmaeparser1:ppc64el. 167s Preparing to unpack .../22-libmaeparser1_1.3.1-1build1_ppc64el.deb ... 167s Unpacking libmaeparser1:ppc64el (1.3.1-1build1) ... 167s Selecting previously unselected package libpq5:ppc64el. 167s Preparing to unpack .../23-libpq5_17.0-1_ppc64el.deb ... 167s Unpacking libpq5:ppc64el (17.0-1) ... 167s Selecting previously unselected package librdkit1t64. 167s Preparing to unpack .../24-librdkit1t64_202309.3-7_ppc64el.deb ... 167s Unpacking librdkit1t64 (202309.3-7) ... 167s Selecting previously unselected package librdkit-dev. 167s Preparing to unpack .../25-librdkit-dev_202309.3-7_ppc64el.deb ... 167s Unpacking librdkit-dev (202309.3-7) ... 167s Selecting previously unselected package libxslt1.1:ppc64el. 167s Preparing to unpack .../26-libxslt1.1_1.1.39-0exp1ubuntu1_ppc64el.deb ... 167s Unpacking libxslt1.1:ppc64el (1.1.39-0exp1ubuntu1) ... 167s Selecting previously unselected package postgresql-client-17. 167s Preparing to unpack .../27-postgresql-client-17_17.0-1_ppc64el.deb ... 167s Unpacking postgresql-client-17 (17.0-1) ... 167s Selecting previously unselected package postgresql-17. 167s Preparing to unpack .../28-postgresql-17_17.0-1_ppc64el.deb ... 167s Unpacking postgresql-17 (17.0-1) ... 168s Selecting previously unselected package postgresql-17-rdkit. 168s Preparing to unpack .../29-postgresql-17-rdkit_202309.3-7_ppc64el.deb ... 168s Unpacking postgresql-17-rdkit (202309.3-7) ... 168s Selecting previously unselected package python3-numpy. 168s Preparing to unpack .../30-python3-numpy_1%3a1.26.4+ds-11ubuntu1_ppc64el.deb ... 168s Unpacking python3-numpy (1:1.26.4+ds-11ubuntu1) ... 168s Selecting previously unselected package rdkit-data. 168s Preparing to unpack .../31-rdkit-data_202309.3-7_all.deb ... 168s Unpacking rdkit-data (202309.3-7) ... 168s Selecting previously unselected package python3-rdkit. 168s Preparing to unpack .../32-python3-rdkit_202309.3-7_ppc64el.deb ... 168s Unpacking python3-rdkit (202309.3-7) ... 169s Selecting previously unselected package rdkit-doc. 169s Preparing to unpack .../33-rdkit-doc_202309.3-7_all.deb ... 169s Unpacking rdkit-doc (202309.3-7) ... 169s Selecting previously unselected package autopkgtest-satdep. 169s Preparing to unpack .../34-1-autopkgtest-satdep.deb ... 169s Unpacking autopkgtest-satdep (0) ... 169s Setting up postgresql-client-common (262) ... 169s Setting up libboost-python1.83.0 (1.83.0-3.2ubuntu2) ... 169s Setting up libpixman-1-0:ppc64el (0.44.0-3) ... 169s Setting up libxrender1:ppc64el (1:0.9.10-1.1build1) ... 169s Setting up libxcb-render0:ppc64el (1.17.0-2) ... 169s Setting up libpq5:ppc64el (17.0-1) ... 169s Setting up fonts-freefont-ttf (20211204+svn4273-2) ... 169s Setting up libxcb-shm0:ppc64el (1.17.0-2) ... 169s Setting up rdkit-data (202309.3-7) ... 169s Setting up libboost-serialization1.83.0:ppc64el (1.83.0-3.2ubuntu2) ... 169s Setting up libblas3:ppc64el (3.12.0-4) ... 169s update-alternatives: using /usr/lib/powerpc64le-linux-gnu/blas/libblas.so.3 to provide /usr/lib/powerpc64le-linux-gnu/libblas.so.3 (libblas.so.3-powerpc64le-linux-gnu) in auto mode 169s Setting up ssl-cert (1.1.3ubuntu1) ... 170s Created symlink '/etc/systemd/system/multi-user.target.wants/ssl-cert.service' → '/usr/lib/systemd/system/ssl-cert.service'. 170s Setting up libboost-iostreams1.83.0:ppc64el (1.83.0-3.2ubuntu2) ... 170s Setting up libgfortran5:ppc64el (14.2.0-8ubuntu1) ... 170s Setting up libjson-perl (4.10000-1) ... 170s Setting up libxslt1.1:ppc64el (1.1.39-0exp1ubuntu1) ... 170s Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 170s Setting up libcoordgen3:ppc64el (3.0.2-1) ... 170s Setting up libinchi1.07 (1.07.1+dfsg-5) ... 170s Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 170s Setting up liblapack3:ppc64el (3.12.0-4) ... 170s update-alternatives: using /usr/lib/powerpc64le-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/powerpc64le-linux-gnu/liblapack.so.3 (liblapack.so.3-powerpc64le-linux-gnu) in auto mode 170s Setting up postgresql-client-17 (17.0-1) ... 170s update-alternatives: using /usr/share/postgresql/17/man/man1/psql.1.gz to provide /usr/share/man/man1/psql.1.gz (psql.1.gz) in auto mode 170s Setting up fontconfig-config (2.15.0-1.1ubuntu2) ... 171s Setting up rdkit-doc (202309.3-7) ... 171s Setting up libmaeparser1:ppc64el (1.3.1-1build1) ... 171s Setting up postgresql-common (262) ... 171s 171s Creating config file /etc/postgresql-common/createcluster.conf with new version 171s Building PostgreSQL dictionaries from installed myspell/hunspell packages... 171s Removing obsolete dictionary files: 172s Created symlink '/etc/systemd/system/multi-user.target.wants/postgresql.service' → '/usr/lib/systemd/system/postgresql.service'. 172s Setting up python3-numpy (1:1.26.4+ds-11ubuntu1) ... 174s Setting up libfontconfig1:ppc64el (2.15.0-1.1ubuntu2) ... 174s Setting up postgresql-17 (17.0-1) ... 174s Creating new PostgreSQL cluster 17/main ... 174s /usr/lib/postgresql/17/bin/initdb -D /var/lib/postgresql/17/main --auth-local peer --auth-host scram-sha-256 --no-instructions 174s The files belonging to this database system will be owned by user "postgres". 174s This user must also own the server process. 174s 174s The database cluster will be initialized with locale "C.UTF-8". 174s The default database encoding has accordingly been set to "UTF8". 174s The default text search configuration will be set to "english". 174s 174s Data page checksums are disabled. 174s 174s fixing permissions on existing directory /var/lib/postgresql/17/main ... ok 174s creating subdirectories ... ok 174s selecting dynamic shared memory implementation ... posix 174s selecting default "max_connections" ... 100 175s selecting default "shared_buffers" ... 128MB 175s selecting default time zone ... Etc/UTC 175s creating configuration files ... ok 175s running bootstrap script ... ok 175s performing post-bootstrap initialization ... ok 175s syncing data to disk ... ok 178s Setting up libcairo2:ppc64el (1.18.2-2) ... 178s Setting up librdkit1t64 (202309.3-7) ... 178s Setting up postgresql-17-rdkit (202309.3-7) ... 178s Setting up python3-rdkit (202309.3-7) ... 179s Setting up librdkit-dev (202309.3-7) ... 179s Setting up autopkgtest-satdep (0) ... 179s Processing triggers for man-db (2.13.0-1) ... 181s Processing triggers for libc-bin (2.40-1ubuntu3) ... 184s (Reading database ... 83477 files and directories currently installed.) 184s Removing autopkgtest-satdep (0) ... 184s autopkgtest [23:14:44]: test installcheck: [----------------------- 184s ### PostgreSQL 17 installcheck ### 185s Creating new PostgreSQL cluster 17/regress ... 187s make: Entering directory '/tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit' 187s echo "# +++ regress install-check in +++" && /usr/lib/postgresql/17/lib/pgxs/src/makefiles/../../src/test/regress/pg_regress --inputdir=/tmp/autopkgtest.ZWuZ9y/build.LzL/src --bindir='/usr/lib/postgresql/17/bin' --dbname=contrib_regression rdkit-91 props btree molgist bfpgist-91 bfpgin sfpgist slfpgist fps reaction fmcs query xqm 187s # +++ regress install-check in +++ 187s # using postmaster on localhost, port 5433 188s not ok 1 - rdkit-91 86 ms 188s not ok 2 - props 29 ms 188s not ok 3 - btree 29 ms 188s not ok 4 - molgist 26 ms 188s not ok 5 - bfpgist-91 23 ms 188s not ok 6 - bfpgin 23 ms 188s not ok 7 - sfpgist 21 ms 188s not ok 8 - slfpgist 22 ms 188s not ok 9 - fps 28 ms 188s not ok 10 - reaction 46 ms 188s not ok 11 - fmcs 23 ms 188s not ok 12 - query 23 ms 188s not ok 13 - xqm 25 ms 188s 1..13 188s make: Leaving directory '/tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit' 188s # 13 of 13 tests failed. 188s # The differences that caused some tests to fail can be viewed in the file "/tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/regression.diffs". 188s # A copy of the test summary that you see above is saved in the file "/tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/regression.out". 188s make: *** [/usr/lib/postgresql/17/lib/pgxs/src/makefiles/pgxs.mk:436: installcheck] Error 1 188s *** /tmp/pg_virtualenv.qzSzbf/log/postgresql-17-regress.log (last 100 lines) *** 188s 2024-11-23 23:14:48.475 UTC [4476] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 18 188s 2024-11-23 23:14:48.475 UTC [4476] ubuntu@contrib_regression STATEMENT: select 'CCCCOC'::mol@>mol_to_xqmol('CCCC'::mol); 188s 2024-11-23 23:14:48.475 UTC [4476] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 27 188s 2024-11-23 23:14:48.475 UTC [4476] ubuntu@contrib_regression STATEMENT: select 'COC1=NNC(CC)=C1'::mol @>> mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 188s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 188s 2024-11-23 23:14:48.475 UTC [4476] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 28 188s 2024-11-23 23:14:48.475 UTC [4476] ubuntu@contrib_regression STATEMENT: select 'COC1=NNC(C=C)=C1'::mol @>> mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 188s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 188s 2024-11-23 23:14:48.475 UTC [4476] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 27 188s 2024-11-23 23:14:48.475 UTC [4476] ubuntu@contrib_regression STATEMENT: select 'COC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 188s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 188s 2024-11-23 23:14:48.475 UTC [4476] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 28 188s 2024-11-23 23:14:48.475 UTC [4476] ubuntu@contrib_regression STATEMENT: select 'COC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 188s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 188s 2024-11-23 23:14:48.476 UTC [4476] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 28 188s 2024-11-23 23:14:48.476 UTC [4476] ubuntu@contrib_regression STATEMENT: select 'COOC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 188s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 188s 2024-11-23 23:14:48.476 UTC [4476] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 29 188s 2024-11-23 23:14:48.476 UTC [4476] ubuntu@contrib_regression STATEMENT: select 'COOC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 188s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 188s 2024-11-23 23:14:48.476 UTC [4476] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 54 188s 2024-11-23 23:14:48.476 UTC [4476] ubuntu@contrib_regression STATEMENT: select 'CCOC(=O)c1cc2n(n1)C(C(=O)O)Nc1cc(Cl)ccc1-2'::mol @> mol_to_xqmol('COCc1n[nH]c(C)c1 |LN:1:1.3|'::mol); 188s 2024-11-23 23:14:48.476 UTC [4476] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 33 188s 2024-11-23 23:14:48.476 UTC [4476] ubuntu@contrib_regression STATEMENT: select 'Cc1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 188s Mrv2305 09052314502D 188s 188s 0 0 0 0 0 999 V3000 188s M V30 BEGIN CTAB 188s M V30 COUNTS 13 13 0 0 0 188s M V30 BEGIN ATOM 188s M V30 1 N -4.75 1.9567 0 0 188s M V30 2 C -6.0837 1.1867 0 0 188s M V30 3 C -6.0837 -0.3534 0 0 188s M V30 4 C -4.75 -1.1234 0 0 188s M V30 5 C -3.4163 -0.3534 0 0 188s M V30 6 C -3.4163 1.1867 0 0 188s M V30 7 N -1.9692 1.7134 0 0 188s M V30 8 N -1.8822 -0.7768 0 0 188s M V30 9 C -1.0211 0.4999 0 0 188s M V30 10 C 0.5179 0.5536 0 0 188s M V30 11 N 1.2409 1.9133 0 0 188s M V30 12 * -5.6391 -0.0967 0 0 188s M V30 13 C -5.6391 -2.4067 0 0 188s M V30 END ATOM 188s M V30 BEGIN BOND 188s M V30 1 1 1 2 188s M V30 2 2 2 3 188s M V30 3 1 3 4 188s M V30 4 2 4 5 188s M V30 5 1 5 6 188s M V30 6 2 1 6 188s M V30 7 1 8 9 188s M V30 8 1 7 6 188s M V30 9 1 5 8 188s M V30 10 2 7 9 188s M V30 11 1 9 10 188s M V30 12 1 10 11 188s M V30 13 1 12 13 ENDPTS=(3 4 3 2) ATTACH=ANY 188s M V30 END BOND 188s M V30 END CTAB 188s M END')); 188s 2024-11-23 23:14:48.476 UTC [4476] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 32 188s 2024-11-23 23:14:48.476 UTC [4476] ubuntu@contrib_regression STATEMENT: select 'c1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 188s Mrv2305 09052314502D 188s 188s 0 0 0 0 0 999 V3000 188s M V30 BEGIN CTAB 188s M V30 COUNTS 13 13 0 0 0 188s M V30 BEGIN ATOM 188s M V30 1 N -4.75 1.9567 0 0 188s M V30 2 C -6.0837 1.1867 0 0 188s M V30 3 C -6.0837 -0.3534 0 0 188s M V30 4 C -4.75 -1.1234 0 0 188s M V30 5 C -3.4163 -0.3534 0 0 188s M V30 6 C -3.4163 1.1867 0 0 188s M V30 7 N -1.9692 1.7134 0 0 188s M V30 8 N -1.8822 -0.7768 0 0 188s M V30 9 C -1.0211 0.4999 0 0 188s M V30 10 C 0.5179 0.5536 0 0 188s M V30 11 N 1.2409 1.9133 0 0 188s M V30 12 * -5.6391 -0.0967 0 0 188s M V30 13 C -5.6391 -2.4067 0 0 188s M V30 END ATOM 188s M V30 BEGIN BOND 188s M V30 1 1 1 2 188s M V30 2 2 2 3 188s M V30 3 1 3 4 188s M V30 4 2 4 5 188s M V30 5 1 5 6 188s M V30 6 2 1 6 188s M V30 7 1 8 9 188s M V30 8 1 7 6 188s M V30 9 1 5 8 188s M V30 10 2 7 9 188s M V30 11 1 9 10 188s M V30 12 1 10 11 188s M V30 13 1 12 13 ENDPTS=(3 4 3 2) ATTACH=ANY 188s M V30 END BOND 188s M V30 END CTAB 188s M END')); 188s Dropping cluster 17/regress ... 188s **** /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/regression.diffs **** 188s diff -U3 /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/rdkit-91_1.out /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/rdkit-91.out 188s --- /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/rdkit-91_1.out 2024-11-23 23:14:14.000000000 +0000 188s +++ /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/rdkit-91.out 2024-11-23 23:14:48.093322569 +0000 188s @@ -4,181 +4,160 @@ 188s -- 188s SET client_min_messages = warning; 188s \set ECHO none 188s +ERROR: commutator operator = is already the commutator of operator = 188s RESET client_min_messages; 188s +SET extra_float_digits=0; 188s SELECT is_valid_smiles('c1ccccc1'); 188s - is_valid_smiles 188s ------------------ 188s - t 188s -(1 row) 188s - 188s +ERROR: function is_valid_smiles(unknown) does not exist 188s +LINE 1: SELECT is_valid_smiles('c1ccccc1'); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT mol_from_smiles('c1ccccc1'); 188s - mol_from_smiles 188s ------------------ 188s - c1ccccc1 188s -(1 row) 188s - 188s +ERROR: function mol_from_smiles(unknown) does not exist 188s +LINE 1: SELECT mol_from_smiles('c1ccccc1'); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT is_valid_smiles('c1ccccc'); 188s - is_valid_smiles 188s ------------------ 188s - f 188s -(1 row) 188s - 188s +ERROR: function is_valid_smiles(unknown) does not exist 188s +LINE 1: SELECT is_valid_smiles('c1ccccc'); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT mol_from_smiles('c1ccccc'); 188s -WARNING: could not create molecule from SMILES 'c1ccccc' 188s - mol_from_smiles 188s ------------------ 188s - 188s -(1 row) 188s - 188s +ERROR: function mol_from_smiles(unknown) does not exist 188s +LINE 1: SELECT mol_from_smiles('c1ccccc'); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT mol_from_smiles('cccccc'); 188s -WARNING: could not create molecule from SMILES 'cccccc' 188s - mol_from_smiles 188s ------------------ 188s - 188s -(1 row) 188s - 188s +ERROR: function mol_from_smiles(unknown) does not exist 188s +LINE 1: SELECT mol_from_smiles('cccccc'); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT is_valid_smiles('c1cccn1'); 188s - is_valid_smiles 188s ------------------ 188s - f 188s -(1 row) 188s - 188s +ERROR: function is_valid_smiles(unknown) does not exist 188s +LINE 1: SELECT is_valid_smiles('c1cccn1'); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT is_valid_smarts('c1ccc[n,c]1'); 188s - is_valid_smarts 188s ------------------ 188s - t 188s -(1 row) 188s - 188s -SELECT mol_from_smarts('c1ccc[n,c]1'); 188s - mol_from_smarts 188s ------------------ 188s - *1cccc1 188s -(1 row) 188s - 188s +ERROR: function is_valid_smarts(unknown) does not exist 188s +LINE 1: SELECT is_valid_smarts('c1ccc[n,c]1'); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +SELECT qmol_from_smarts('c1ccc[n,c]1'); 188s +ERROR: function qmol_from_smarts(unknown) does not exist 188s +LINE 1: SELECT qmol_from_smarts('c1ccc[n,c]1'); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT is_valid_smarts('c1ccc'); 188s - is_valid_smarts 188s ------------------ 188s - f 188s -(1 row) 188s - 188s -SELECT mol_from_smarts('c1ccc'); 188s -WARNING: could not create molecule from SMILES 'c1ccc' 188s - mol_from_smarts 188s ------------------ 188s - 188s -(1 row) 188s - 188s +ERROR: function is_valid_smarts(unknown) does not exist 188s +LINE 1: SELECT is_valid_smarts('c1ccc'); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +SELECT qmol_from_smarts('c1ccc'); 188s +ERROR: function qmol_from_smarts(unknown) does not exist 188s +LINE 1: SELECT qmol_from_smarts('c1ccc'); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT mol_to_smiles(mol_from_smiles('c1ccccc1')); 188s - mol_to_smiles 188s ---------------- 188s - c1ccccc1 188s -(1 row) 188s - 188s +ERROR: function mol_from_smiles(unknown) does not exist 188s +LINE 1: SELECT mol_to_smiles(mol_from_smiles('c1ccccc1')); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT mol_to_smarts(mol_from_smiles('c1ccccc1')); 188s - mol_to_smarts 188s ----------------------------------- 188s - [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 188s -(1 row) 188s - 188s +ERROR: function mol_from_smiles(unknown) does not exist 188s +LINE 1: SELECT mol_to_smarts(mol_from_smiles('c1ccccc1')); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT mol_to_smarts('c1cccc[n,c]1'::qmol); 188s - mol_to_smarts 188s ---------------- 188s - c1cccc[n,c]1 188s -(1 row) 188s - 188s +ERROR: type "qmol" does not exist 188s +LINE 1: SELECT mol_to_smarts('c1cccc[n,c]1'::qmol); 188s + ^ 188s SELECT mol_to_smiles('c1cccc[n,c]1'::qmol); 188s - mol_to_smiles 188s ---------------- 188s - *1ccccc1 188s -(1 row) 188s - 188s +ERROR: type "qmol" does not exist 188s +LINE 1: SELECT mol_to_smiles('c1cccc[n,c]1'::qmol); 188s + ^ 188s SELECT is_valid_smiles(''); 188s - is_valid_smiles 188s ------------------ 188s - t 188s -(1 row) 188s - 188s +ERROR: function is_valid_smiles(unknown) does not exist 188s +LINE 1: SELECT is_valid_smiles(''); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT mol_from_smiles(''); 188s - mol_from_smiles 188s ------------------ 188s - 188s -(1 row) 188s - 188s +ERROR: function mol_from_smiles(unknown) does not exist 188s +LINE 1: SELECT mol_from_smiles(''); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT mol_to_smiles(mol_from_smiles('')); 188s - mol_to_smiles 188s ---------------- 188s - 188s -(1 row) 188s - 188s +ERROR: function mol_from_smiles(unknown) does not exist 188s +LINE 1: SELECT mol_to_smiles(mol_from_smiles('')); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s CREATE TABLE pgmol (id int, m mol); 188s +ERROR: type "mol" does not exist 188s +LINE 1: CREATE TABLE pgmol (id int, m mol); 188s + ^ 188s \copy pgmol from 'data/data' 188s +ERROR: relation "pgmol" does not exist 188s CREATE UNIQUE INDEX mol_ididx ON pgmol (id); 188s +ERROR: relation "pgmol" does not exist 188s SELECT count(*) FROM pgmol; 188s - count 188s -------- 188s - 1000 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol; 188s + ^ 188s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 188s - count 188s -------- 188s - 901 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 188s + ^ 188s SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 188s - count 188s -------- 188s - 245 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 188s + ^ 188s SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 188s - count 188s -------- 188s - 901 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 188s + ^ 188s SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 188s - count 188s -------- 188s - 245 188s -(1 row) 188s - 188s -SELECT count(*) FROM pgmol WHERE m @> mol_from_smarts('c1ccccc1'); 188s - count 188s -------- 188s - 901 188s -(1 row) 188s - 188s -SELECT count(*) FROM pgmol WHERE m @> mol_from_smarts('c1cccnc1'); 188s - count 188s -------- 188s - 245 188s -(1 row) 188s - 188s -SELECT count(*) FROM pgmol WHERE m @> mol_from_smarts('c1ccc[n,c]c1'); 188s - count 188s -------- 188s - 939 188s -(1 row) 188s - 188s -SELECT count(*) FROM pgmol WHERE mol_from_smarts('c1ccccc1') <@ m; 188s - count 188s -------- 188s - 901 188s -(1 row) 188s - 188s -SELECT count(*) FROM pgmol WHERE mol_from_smarts('c1ccc[n,c]c1') <@ m; 188s - count 188s -------- 188s - 939 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 188s + ^ 188s +SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1ccccc1'); 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cc... 188s + ^ 188s +SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cccnc1'); 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cc... 188s + ^ 188s +SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1ccc[n,c]c1'); 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cc... 188s + ^ 188s +SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccccc1') <@ m; 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccccc1'... 188s + ^ 188s +SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccc[n,c]c1') <@ m; 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccc[n,c... 188s + ^ 188s SELECT id, rdkit_fp(m) AS f, maccs_fp(m) as maccsf INTO pgbfp FROM pgmol; 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: ...kit_fp(m) AS f, maccs_fp(m) as maccsf INTO pgbfp FROM pgmol; 188s + ^ 188s CREATE UNIQUE INDEX bfp_ididx ON pgbfp (id); 188s +ERROR: relation "pgbfp" does not exist 188s SELECT id, morgan_fp(m,1) AS f INTO pgsfp FROM pgmol; 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT id, morgan_fp(m,1) AS f INTO pgsfp FROM pgmol; 188s + ^ 188s CREATE UNIQUE INDEX sfp_ididx ON pgsfp (id); 188s +ERROR: relation "pgsfp" does not exist 188s SELECT id, torsion_fp(m) AS f INTO pgtorsfp FROM pgmol; 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT id, torsion_fp(m) AS f INTO pgtorsfp FROM pgmol; 188s + ^ 188s SELECT id, atompair_fp(m) AS f INTO pgpairfp FROM pgmol; 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT id, atompair_fp(m) AS f INTO pgpairfp FROM pgmol; 188s + ^ 188s set rdkit.tanimoto_threshold=0.5; 188s set rdkit.dice_threshold=0.5; 188s SELECT 188s @@ -188,10 +167,9 @@ 188s (SELECT * FROM pgbfp ORDER BY id) AS t 188s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) % f 188s LIMIT 10; 188s - id | tanimoto_sml 188s -----+-------------- 188s -(0 rows) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 5: (SELECT * FROM pgbfp ORDER BY id) AS t 188s + ^ 188s SELECT 188s id, 188s dice_sml(rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol), f) 188s @@ -199,10 +177,9 @@ 188s (SELECT * FROM pgbfp ORDER BY id) AS t 188s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) % f 188s LIMIT 10; 188s - id | dice_sml 188s -----+---------- 188s -(0 rows) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 5: (SELECT * FROM pgbfp ORDER BY id) AS t 188s + ^ 188s SELECT 188s id, 188s tanimoto_sml(rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol), f) 188s @@ -210,20 +187,9 @@ 188s (SELECT * FROM pgbfp ORDER BY id) AS t 188s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) # f 188s LIMIT 10; 188s - id | tanimoto_sml 188s ---------+--------------------- 188s - 66722 | 0.3601036269430052 188s - 498250 | 0.3682983682983683 188s - 576770 | 0.35368421052631577 188s - 644427 | 0.3370165745856354 188s - 645921 | 0.36594202898550726 188s - 690546 | 0.402 188s - 698576 | 0.4226579520697168 188s - 714484 | 0.3830734966592428 188s - 771595 | 0.34393638170974156 188s - 788060 | 0.33386581469648563 188s -(10 rows) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 5: (SELECT * FROM pgbfp ORDER BY id) AS t 188s + ^ 188s SELECT 188s id, 188s dice_sml(rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol), f), 188s @@ -232,20 +198,9 @@ 188s (SELECT * FROM pgbfp ORDER BY id) AS t 188s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) # f 188s LIMIT 10; 188s - id | dice_sml | size 188s ---------+--------------------+------ 188s - 66722 | 0.5295238095238095 | 1024 188s - 498250 | 0.5383304940374787 | 1024 188s - 576770 | 0.5225505443234837 | 1024 188s - 644427 | 0.5041322314049587 | 1024 188s - 645921 | 0.5358090185676393 | 1024 188s - 690546 | 0.5734664764621968 | 1024 188s - 698576 | 0.5941807044410413 | 1024 188s - 714484 | 0.5539452495974235 | 1024 188s - 771595 | 0.5118343195266272 | 1024 188s - 788060 | 0.5005988023952096 | 1024 188s -(10 rows) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 6: (SELECT * FROM pgbfp ORDER BY id) AS t 188s + ^ 188s set rdkit.tanimoto_threshold=0.4; 188s SELECT 188s id, 188s @@ -254,11 +209,9 @@ 188s (SELECT * FROM pgsfp ORDER BY id) AS t 188s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)))'::mol, 1) % f 188s LIMIT 10; 188s - id | tanimoto_sml 188s ----------+-------------------- 188s - 3761688 | 0.4418604651162791 188s -(1 row) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 188s + ^ 188s SELECT 188s id, 188s dice_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)))'::mol, 1), f) 188s @@ -266,11 +219,9 @@ 188s (SELECT * FROM pgsfp ORDER BY id) AS t 188s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)))'::mol, 1) % f 188s LIMIT 10; 188s - id | dice_sml 188s ----------+-------------------- 188s - 3761688 | 0.6129032258064516 188s -(1 row) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 188s + ^ 188s SELECT 188s id, 188s tanimoto_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f) 188s @@ -278,15 +229,9 @@ 188s (SELECT * FROM pgsfp ORDER BY id) AS t 188s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1) # f 188s LIMIT 10; 188s - id | tanimoto_sml 188s -----------+--------------------- 188s - 902176 | 0.34782608695652173 188s - 2952787 | 0.36585365853658536 188s - 5281628 | 0.34615384615384615 188s - 10560368 | 0.4358974358974359 188s - 16196768 | 0.375 188s -(5 rows) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 188s + ^ 188s SELECT 188s id, 188s dice_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f) 188s @@ -294,93 +239,67 @@ 188s (SELECT * FROM pgsfp ORDER BY id) AS t 188s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1) # f 188s LIMIT 10; 188s - id | dice_sml 188s -----------+-------------------- 188s - 902176 | 0.5161290322580645 188s - 2952787 | 0.5357142857142857 188s - 5281628 | 0.5142857142857142 188s - 10560368 | 0.6071428571428571 188s - 16196768 | 0.5454545454545454 188s -(5 rows) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 188s + ^ 188s select dice_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)N)'::mol, 1)) sml; 188s - sml 188s --------------------- 188s - 0.8846153846153846 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...dice_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), m... 188s + ^ 188s select dice_sml(featmorgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), featmorgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)N)'::mol, 1)) sml; 188s - sml 188s --------------------- 188s - 0.8846153846153846 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ..._sml(featmorgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f... 188s + ^ 188s select dice_sml(morganbv_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), morganbv_fp('C1C(OC2=CC(=CC(=C2C1=O)O)N)'::mol, 1)) sml; 188s - sml 188s --------------------- 188s - 0.8888888888888888 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...ce_sml(morganbv_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), m... 188s + ^ 188s select dice_sml(featmorganbv_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), featmorganbv_fp('C1C(OC2=CC(=CC(=C2C1=O)O)N)'::mol, 1)) sml; 188s - sml 188s --------------------- 188s - 0.9032258064516129 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...ml(featmorganbv_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f... 188s + ^ 188s select 'Cc1ccccc1'::mol@='c1ccccc1C'::mol; 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'Cc1ccccc1'::mol@='c1ccccc1C'::mol; 188s + ^ 188s select 'Cc1ccccc1'::mol@='c1ccccc1CC'::mol; 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'Cc1ccccc1'::mol@='c1ccccc1CC'::mol; 188s + ^ 188s select 'Cc1ccccc1'::mol@='c1cccnc1C'::mol; 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'Cc1ccccc1'::mol@='c1cccnc1C'::mol; 188s + ^ 188s select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCOCC1'),torsion_fp('OCC1CCOCC1')); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: function torsion_fp(unknown) does not exist 188s +LINE 1: select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCN... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCOCC1'),torsion_fp('NCC1CCOCC1')); 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: function torsion_fp(unknown) does not exist 188s +LINE 1: select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCN... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=add(torsion_fp('CCC1CCOCC1'),torsion_fp('OCC1CCOCC1')); 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: function torsion_fp(unknown) does not exist 188s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=add(torsion_fp('CCC1CCOCC1'),torsion_fp('NCC1CCOCC1')); 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: function torsion_fp(unknown) does not exist 188s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')); 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: function torsion_fp(unknown) does not exist 188s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCOCC1'),torsion_fp('OCC1CCOCC1')); 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: function torsion_fp(unknown) does not exist 188s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s select is_valid_ctab('chiral1.mol 188s ChemDraw04200416412D 188s 188s @@ -395,17 +314,15 @@ 188s 1 4 1 1 188s 1 5 1 0 188s M END'); 188s - is_valid_ctab 188s ---------------- 188s - t 188s -(1 row) 188s - 188s +ERROR: function is_valid_ctab(unknown) does not exist 188s +LINE 1: select is_valid_ctab('chiral1.mol 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s select is_valid_ctab('invalid'); 188s - is_valid_ctab 188s ---------------- 188s - f 188s -(1 row) 188s - 188s +ERROR: function is_valid_ctab(unknown) does not exist 188s +LINE 1: select is_valid_ctab('invalid'); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s select mol_from_ctab('chiral1.mol 188s ChemDraw04200416412D 188s 188s @@ -420,45 +337,22 @@ 188s 1 4 1 1 188s 1 5 1 0 188s M END'); 188s - mol_from_ctab 188s ----------------- 188s - C[C@](F)(Cl)Br 188s -(1 row) 188s - 188s +ERROR: function mol_from_ctab(unknown) does not exist 188s +LINE 1: select mol_from_ctab('chiral1.mol 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s -- mol_to_ctab() - suppress auto-generation of depiction. 188s select mol_to_ctab(mol('CCC'), false); 188s - mol_to_ctab 188s ------------------------------------------------------------------------ 188s - + 188s - RDKit 2D + 188s - + 188s - 3 2 0 0 0 0 0 0 0 0999 V2000 + 188s - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - 1 2 1 0 + 188s - 2 3 1 0 + 188s - M END + 188s - 188s -(1 row) 188s - 188s +ERROR: function mol(unknown) does not exist 188s +LINE 1: select mol_to_ctab(mol('CCC'), false); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s -- mol_to_ctab() - with auto-generated depiction. 188s select mol_to_ctab(mol('CCC')); 188s - mol_to_ctab 188s ------------------------------------------------------------------------ 188s - + 188s - RDKit 2D + 188s - + 188s - 3 2 0 0 0 0 0 0 0 0999 V2000 + 188s - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - 1 2 1 0 + 188s - 2 3 1 0 + 188s - M END + 188s - 188s -(1 row) 188s - 188s +ERROR: function mol(unknown) does not exist 188s +LINE 1: select mol_to_ctab(mol('CCC')); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s -- mol_to_ctab() - should preserve existing/input depiction. Note the 188s -- extra 'true' parameter to 'mol_from_ctab()' that forces the cartridge 188s -- to preserve the input conformer. Otherwise the conformer will be lost. 188s @@ -476,164 +370,348 @@ 188s 1 4 1 1 188s 1 5 1 0 188s M END', true)); 188s - mol_to_ctab 188s ------------------------------------------------------------------------ 188s - + 188s - RDKit 2D + 188s - + 188s - 5 4 0 0 0 0 0 0 0 0999 V2000 + 188s - -0.0141 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - 0.8109 0.0553 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - -0.4266 0.7697 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - -0.0141 -0.7697 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - -0.8109 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - 1 2 1 0 + 188s - 1 3 1 0 + 188s - 1 4 1 0 + 188s - 1 5 1 6 + 188s - M END + 188s - 188s -(1 row) 188s - 188s +ERROR: function mol_from_ctab(unknown, boolean) does not exist 188s +LINE 1: select mol_to_ctab(mol_from_ctab('chiral1.mol 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +-- mol_to_ctab() - force v3000. 188s +select mol_to_ctab(mol('CCC'), false, true); 188s +ERROR: function mol(unknown) does not exist 188s +LINE 1: select mol_to_ctab(mol('CCC'), false, true); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +select mol_to_v3kctab(mol('CCC'), false); 188s +ERROR: function mol(unknown) does not exist 188s +LINE 1: select mol_to_v3kctab(mol('CCC'), false); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s select all_values_lt(torsion_fp('c1ccccc1C'::mol),2); 188s - all_values_lt 188s ---------------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select all_values_lt(torsion_fp('c1ccccc1C'::mol),2); 188s + ^ 188s select all_values_lt(torsion_fp('c1ccccc1C'::mol),3); 188s - all_values_lt 188s ---------------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select all_values_lt(torsion_fp('c1ccccc1C'::mol),3); 188s + ^ 188s select all_values_gt(torsion_fp('c1ccccc1C'::mol),1); 188s - all_values_gt 188s ---------------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select all_values_gt(torsion_fp('c1ccccc1C'::mol),1); 188s + ^ 188s select all_values_gt(torsion_fp('c1ccccc1C'::mol),2); 188s - all_values_gt 188s ---------------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select all_values_gt(torsion_fp('c1ccccc1C'::mol),2); 188s + ^ 188s select is_valid_mol_pkl('foo'::bytea); 188s - is_valid_mol_pkl 188s ------------------- 188s - f 188s -(1 row) 188s - 188s +ERROR: function is_valid_mol_pkl(bytea) does not exist 188s +LINE 1: select is_valid_mol_pkl('foo'::bytea); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s select is_valid_mol_pkl(mol_to_pkl('c1ccccc1'::mol)); 188s - is_valid_mol_pkl 188s ------------------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select is_valid_mol_pkl(mol_to_pkl('c1ccccc1'::mol)); 188s + ^ 188s select mol_from_pkl(mol_to_pkl('c1ccccc1'::mol)); 188s - mol_from_pkl 188s --------------- 188s - c1ccccc1 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select mol_from_pkl(mol_to_pkl('c1ccccc1'::mol)); 188s + ^ 188s select tanimoto_sml(morganbv_fp('c1ccccn1'::mol),morganbv_fp('c1ccccc1'::mol)); 188s - tanimoto_sml 188s --------------------- 188s - 0.3333333333333333 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select tanimoto_sml(morganbv_fp('c1ccccn1'::mol),morganbv_fp... 188s + ^ 188s select tanimoto_sml(bfp_from_binary_text(bfp_to_binary_text(morganbv_fp('c1ccccn1'::mol))), 188s bfp_from_binary_text(bfp_to_binary_text(morganbv_fp('c1ccccc1'::mol)))); 188s - tanimoto_sml 188s --------------------- 188s - 0.3333333333333333 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...nary_text(bfp_to_binary_text(morganbv_fp('c1ccccn1'::mol))), 188s + ^ 188s -- GitHub issue 9 188s select 'C1CC2CC3C45C2C2C6C7C8C9C%10C(C1)C1C%11%10C%109C98C87C76C42C24C65C3C3C56C64C4%12C72C28C79C8%10C9%11C1C1C%109C98C87C42C24C7%12C%116C65C3C3C56C6%11C%117C74C4%12C82C29C8%10C1C1C98C42C24C89C1C1C98C84C4%10C%122C27C7%11C%116C65C3C3C56C6%11C%117C42C24C7%11C%116C65C3C3C56C6%11C%117C74C4%12C%102C28C89C1C1C98C42C24C89C1C1C98C84C4%10C%122C27C7%11C%116C65C3C3C56C6%11C%117C42C24C7%11C%116C65C3C3C56C6%11C%117C74C4%12C%102C28C89C1C1C98C42C24C89C1CC8C4C1C%122C27C4%11C76C65C3CC6C7C4C12'::mol; 188s - mol 188s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 188s - C1CC2CC3C4C5C6C7C8C9C%10C%11C%12C%13C%14C%15C%16CC%17C%18C%19C%20C%21C%22C%23CC%24C%25C%26C%27C%28C%29C%30C%31C%32C%33C%34C%35C%36C%37C(C1)C1C%38C%39C%40C%41C%42C2C32C%423C%41%42C%40%41C%39%40C%38%39C1%37C%361C%35%36C%34%35C%33%34C%32%33C%31%32C%30%31C%29%30C%28%29C%27%28C%26%27C%25%26C%23%24C%22%23C%21%22C%20%21C%19%20C%18%19C%17%16C%15%16C%14%15C%13%14C%12%13C%11%12C%10%11C9%10C89C78C67C56C42C32C%423C%414C%405C%391C%361C%35%17C%34%18C%33%24C%32%25C%31%32C%30%31C%29%30C%28%29C%27%28C%23%26C%22%23C%21%22C%20%21C%19%16C%15%16C%14%15C%13%14C%12%13C%11%12C%10%11C9%10C89C78C62C32C43C51C%171C%184C%245C%256C%327C%31%17C%30%18C%29%19C%23%28C%22%20C%21%16C%15%16C%14%15C%13%14C%12%13C%11%12C%10%11C9%10C82C31C%104C%115C%126C%137C%14%17C%15%18C%20%16%19 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...1C98C42C24C89C1CC8C4C1C%122C27C4%11C76C65C3CC6C7C4C12'::mol; 188s + ^ 188s -- chiral matching 188s +set rdkit.do_chiral_sss=false; 188s select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 188s - match 188s -------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 188s + ^ 188s select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 188s - match 188s -------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 188s + ^ 188s select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 188s - match 188s -------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 188s + ^ 188s set rdkit.do_chiral_sss=true; 188s select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 188s - match 188s -------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 188s + ^ 188s select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 188s - match 188s -------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 188s + ^ 188s select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 188s - match 188s -------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 188s + ^ 188s +set rdkit.do_chiral_sss=false; 188s +-- github #2790 188s set rdkit.do_chiral_sss=false; 188s +select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 188s + ^ 188s +select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 188s + ^ 188s +select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 188s + ^ 188s +select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 188s + ^ 188s +select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 188s + ^ 188s +select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 188s + ^ 188s +set rdkit.do_chiral_sss=true; 188s +select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 188s + ^ 188s +select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 188s + ^ 188s +select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 188s + ^ 188s +select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 188s + ^ 188s +select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 188s + ^ 188s +select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 188s + ^ 188s +set rdkit.do_chiral_sss=false; 188s +-- Enhanced stereo 188s +set rdkit.do_chiral_sss=false; 188s +set rdkit.do_enhanced_stereo_sss=false; /* has no effect when do_chiral_sss is false */ 188s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 2: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 188s + ^ 188s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 188s + ^ 188s +select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 188s + ^ 188s +select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 188s + ^ 188s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 188s + ^ 188s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 188s + ^ 188s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 188s + ^ 188s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 188s + ^ 188s +set rdkit.do_enhanced_stereo_sss=true; /* has no effect when do_chiral_sss is false */ 188s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 2: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 188s + ^ 188s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 188s + ^ 188s +select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 188s + ^ 188s +select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 188s + ^ 188s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 188s + ^ 188s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 188s + ^ 188s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 188s + ^ 188s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 188s + ^ 188s +set rdkit.do_chiral_sss=true; 188s +set rdkit.do_enhanced_stereo_sss=false; 188s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 188s + ^ 188s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 188s + ^ 188s +select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 188s + ^ 188s +select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 188s + ^ 188s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 188s + ^ 188s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 188s + ^ 188s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 188s + ^ 188s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 188s + ^ 188s +set rdkit.do_enhanced_stereo_sss=true; /* now we expect to see an effect */ 188s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 2: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 188s + ^ 188s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 188s + ^ 188s +select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 188s + ^ 188s +select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 188s + ^ 188s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 188s + ^ 188s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 188s + ^ 188s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 188s + ^ 188s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 188s + ^ 188s +set rdkit.do_chiral_sss=false; 188s +set rdkit.do_enhanced_stereo_sss=false; 188s +-- forcing chiral queries 188s +select substruct_chiral('C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol,'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol); 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol,'C[C@@... 188s + ^ 188s +select substruct_chiral('C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol,'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol); 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol,'C[C@@... 188s + ^ 188s +select rsubstruct_chiral('C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol,'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol); 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol,'C[C@@... 188s + ^ 188s +select rsubstruct_chiral('C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol,'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol); 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol,'C[C@@... 188s + ^ 188s -- substructure counts 188s select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol); 188s - substruct_count 188s ------------------ 188s - 1 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol); 188s + ^ 188s select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol,false); 188s - substruct_count 188s ------------------ 188s - 2 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol,false... 188s + ^ 188s +select substruct_count('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol); 188s +ERROR: type "mol" does not exist 188s +LINE 1: ..._count('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccc... 188s + ^ 188s +select substruct_count('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol); 188s +ERROR: type "mol" does not exist 188s +LINE 1: ..._count('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccc... 188s + ^ 188s +select substruct_count_chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol); 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccc... 188s + ^ 188s +select substruct_count_chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol); 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccc... 188s + ^ 188s +select substruct_count_chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,false); 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccc... 188s + ^ 188s +select substruct_count_chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,false); 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccc... 188s + ^ 188s -- special queries 188s select 'c1ccc[nH]1'::mol@>mol_from_smiles('c1cccn1[H]') as match; 188s - match 188s -------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'c1ccc[nH]1'::mol@>mol_from_smiles('c1cccn1[H]') as m... 188s + ^ 188s select 'c1cccn1C'::mol@>mol_from_smiles('c1cccn1[H]') as match; 188s - match 188s -------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'c1cccn1C'::mol@>mol_from_smiles('c1cccn1[H]') as mat... 188s + ^ 188s select 'c1ccc[nH]1'::mol@>qmol_from_smiles('c1cccn1[H]') as match; 188s - match 188s -------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'c1ccc[nH]1'::mol@>qmol_from_smiles('c1cccn1[H]') as ... 188s + ^ 188s select 'c1cccn1C'::mol@>qmol_from_smiles('c1cccn1[H]') as match; 188s - match 188s -------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'c1cccn1C'::mol@>qmol_from_smiles('c1cccn1[H]') as ma... 188s + ^ 188s select 'c1ccc[nH]1'::mol@>mol_from_ctab('query 188s Mrv0541 04021509592D 188s 188s @@ -651,11 +729,9 @@ 188s 3 4 1 0 0 0 0 188s 1 6 1 0 0 0 0 188s M END') as match; 188s - match 188s -------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'c1ccc[nH]1'::mol@>mol_from_ctab('query 188s + ^ 188s select 'c1cccn1C'::mol@>mol_from_ctab('query 188s Mrv0541 04021509592D 188s 188s @@ -673,11 +749,9 @@ 188s 3 4 1 0 0 0 0 188s 1 6 1 0 0 0 0 188s M END') as match; 188s - match 188s -------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'c1cccn1C'::mol@>mol_from_ctab('query 188s + ^ 188s select 'c1ccc[nH]1'::mol@>qmol_from_ctab('query 188s Mrv0541 04021509592D 188s 188s @@ -695,11 +769,9 @@ 188s 3 4 1 0 0 0 0 188s 1 6 1 0 0 0 0 188s M END') as match; 188s - match 188s -------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'c1ccc[nH]1'::mol@>qmol_from_ctab('query 188s + ^ 188s select 'c1cccn1C'::mol@>qmol_from_ctab('query 188s Mrv0541 04021509592D 188s 188s @@ -717,162 +789,358 @@ 188s 3 4 1 0 0 0 0 188s 1 6 1 0 0 0 0 188s M END') as match; 188s - match 188s -------- 188s - f 188s -(1 row) 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'c1cccn1C'::mol@>qmol_from_ctab('query 188s + ^ 188s +-- github #4787: 188s +select mol_to_smarts(qmol_from_ctab('query 188s + Mrv0541 04021509592D 188s + 188s + 6 6 0 0 0 0 999 V2000 188s + -0.2652 0.7248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 188s + -0.9796 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 188s + -0.9796 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 188s + 0.4493 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 188s + 0.4493 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 188s + -0.2652 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 188s + 1 2 1 0 0 0 0 188s + 2 3 2 0 0 0 0 188s + 4 5 2 0 0 0 0 188s + 1 5 1 0 0 0 0 188s + 3 4 1 0 0 0 0 188s + 1 6 1 0 0 0 0 188s +M END')); 188s +ERROR: function qmol_from_ctab(unknown) does not exist 188s +LINE 1: select mol_to_smarts(qmol_from_ctab('query 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +select mol_to_smarts(qmol_from_ctab('query 188s + Mrv0541 04021509592D 188s 188s + 6 6 0 0 0 0 999 V2000 188s + -0.2652 0.7248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 188s + -0.9796 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 188s + -0.9796 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 188s + 0.4493 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 188s + 0.4493 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 188s + -0.2652 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 188s + 1 2 4 0 0 0 0 188s + 2 3 4 0 0 0 0 188s + 4 5 4 0 0 0 0 188s + 1 5 4 0 0 0 0 188s + 3 4 4 0 0 0 0 188s + 1 6 1 0 0 0 0 188s +M END')); 188s +ERROR: function qmol_from_ctab(unknown) does not exist 188s +LINE 1: select mol_to_smarts(qmol_from_ctab('query 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +select mol_to_smarts(qmol_from_ctab('Boronate acid/ester(aryl) 188s + SciTegic12012112112D 188s + 188s + 5 4 0 0 0 0 999 V2000 188s + 1.7243 -2.7324 0.0000 A 0 0 188s + 2.7559 -2.1456 0.0000 C 0 0 188s + 3.7808 -2.7324 0.0000 B 0 0 188s + 4.8057 -2.1456 0.0000 O 0 0 188s + 3.7808 -3.9190 0.0000 O 0 0 188s + 1 2 4 0 0 1 0 188s + 2 3 1 0 188s + 3 4 1 0 188s + 3 5 1 0 188s +M END')); 188s +ERROR: function qmol_from_ctab(unknown) does not exist 188s +LINE 1: select mol_to_smarts(qmol_from_ctab('Boronate acid/ester(ary... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +select mol_to_smarts(qmol_from_smiles('c:c')); 188s +ERROR: function qmol_from_smiles(unknown) does not exist 188s +LINE 1: select mol_to_smarts(qmol_from_smiles('c:c')); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +select mol_to_smarts(qmol_from_smiles('C1=CC=CC=C1')); 188s +ERROR: function qmol_from_smiles(unknown) does not exist 188s +LINE 1: select mol_to_smarts(qmol_from_smiles('C1=CC=CC=C1')); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s -- mol_adjust_query_properties 188s select 'C1CC1OC'::mol @> 'C1CC1O*'::mol; 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1CC1OC'::mol @> 'C1CC1O*'::mol; 188s + ^ 188s select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O... 188s + ^ 188s select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol,'{"makeDummiesQueries":false}'); 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O... 188s + ^ 188s select 'CC1CC1OC'::mol @> 'C1CC1O*'::mol; 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'CC1CC1OC'::mol @> 'C1CC1O*'::mol; 188s + ^ 188s select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol); 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1... 188s + ^ 188s select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol,'{"adjustDegree":false}'); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1... 188s + ^ 188s select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1CC1CO*'::mol); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1... 188s + ^ 188s select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1CC1CO*'::mol,'{"adjustDegreeFlags":"IGNOREDUMMIES"}'); 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1... 188s + ^ 188s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 188s + ^ 188s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORENONE"}'); 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 188s + ^ 188s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNOREALL"}'); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 188s + ^ 188s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORECHAINS"}'); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 188s + ^ 188s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS"}'); 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 188s + ^ 188s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS|IGNORECHAINS"}'); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 188s + ^ 188s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol); 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 188s + ^ 188s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORENONE"}'); 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 188s + ^ 188s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNOREALL"}'); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 188s + ^ 188s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORECHAINS"}'); 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 188s + ^ 188s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS"}'); 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 188s + ^ 188s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS|IGNORECHAINS"}'); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 188s + ^ 188s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"bogus"}'); 188s -ERROR: bad which string provided 'BOGUS' 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 188s + ^ 188s select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol); 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties... 188s + ^ 188s select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegree":false}'); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties... 188s + ^ 188s select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegree":false,"adjustHeavyDegree":true}'); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties... 188s + ^ 188s +select mol_to_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::mol)); 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...to_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::mol)); 188s + ^ 188s +select mol_to_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::qmol)); 188s +ERROR: type "qmol" does not exist 188s +LINE 1: ...o_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::qmol)); 188s + ^ 188s -- CXSmiles 188s -SELECT mol_to_smiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:4,5|')); 188s - mol_to_smiles 188s ------------------------------- 188s - C[C@H](F)[C@H](C)[C@@H](C)Br 188s -(1 row) 188s - 188s -SELECT mol_to_cxsmiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:4,5|')); 188s - mol_to_cxsmiles 188s -------------------------------------------- 188s - C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:4,5| 188s -(1 row) 188s - 188s +SELECT mol_to_smiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 188s +ERROR: function mol_from_smiles(unknown) does not exist 188s +LINE 1: SELECT mol_to_smiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +SELECT mol_to_cxsmiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 188s +ERROR: function mol_from_smiles(unknown) does not exist 188s +LINE 1: SELECT mol_to_cxsmiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +SELECT mol_to_cxsmarts(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 188s +ERROR: function mol_from_smiles(unknown) does not exist 188s +LINE 1: SELECT mol_to_cxsmarts(mol_from_smiles('C[C@H](F)[C@H](C)[C@... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +SELECT mol_to_cxsmarts(qmol_from_smarts('C[C@H]([F,Cl,Br])[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 188s +ERROR: function qmol_from_smarts(unknown) does not exist 188s +LINE 1: SELECT mol_to_cxsmarts(qmol_from_smarts('C[C@H]([F,Cl,Br])[C... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +-- CXSmiles from mol_out 188s +SELECT mol_out(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 188s +ERROR: function mol_from_smiles(unknown) does not exist 188s +LINE 1: SELECT mol_out(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +-- github #3688: bad input to qmol_from_ctab() crashes db 188s +select qmol_from_ctab('a'::cstring,false); 188s +ERROR: function qmol_from_ctab(cstring, boolean) does not exist 188s +LINE 1: select qmol_from_ctab('a'::cstring,false); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +-- github #3689: bad input to qmol_from_smiles() crashes db 188s +select qmol_from_smiles('a'::cstring); 188s +ERROR: function qmol_from_smiles(cstring) does not exist 188s +LINE 1: select qmol_from_smiles('a'::cstring); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +select qmol_from_smiles('C1C'::cstring); 188s +ERROR: function qmol_from_smiles(cstring) does not exist 188s +LINE 1: select qmol_from_smiles('C1C'::cstring); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +-- casting from mol to qmol 188s +select mol_from_smiles('C=C')::qmol; 188s +ERROR: type "qmol" does not exist 188s +LINE 1: select mol_from_smiles('C=C')::qmol; 188s + ^ 188s +-- github #5095: cannot restore molecule 188s +select mol_in('c1cccc'::cstring); 188s +ERROR: function mol_in(cstring) does not exist 188s +LINE 1: select mol_in('c1cccc'::cstring); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +select mol_in('c1cccc1'::cstring); 188s +ERROR: function mol_in(cstring) does not exist 188s +LINE 1: select mol_in('c1cccc1'::cstring); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +select mol_in('c1co(C)cc1'::cstring); 188s +ERROR: function mol_in(cstring) does not exist 188s +LINE 1: select mol_in('c1co(C)cc1'::cstring); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +select mol_in('c1cccc'::cstring); 188s +ERROR: function mol_in(cstring) does not exist 188s +LINE 1: select mol_in('c1cccc'::cstring); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +select mol_in('CN(=O)=O'::cstring); 188s +ERROR: function mol_in(cstring) does not exist 188s +LINE 1: select mol_in('CN(=O)=O'::cstring); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +select 'CN(=O)=O'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'CN(=O)=O'::mol; 188s + ^ 188s +select 'c1cccc1'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'c1cccc1'::mol; 188s + ^ 188s +select 'c1co(C)cc1'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'c1co(C)cc1'::mol; 188s + ^ 188s +select mol_in('c1cccc1'::cstring) @> '[r5]'::qmol; 188s +ERROR: function mol_in(cstring) does not exist 188s +LINE 1: select mol_in('c1cccc1'::cstring) @> '[r5]'::qmol; 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +select 'c1cccc1'::mol @> '[r5]'::qmol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'c1cccc1'::mol @> '[r5]'::qmol; 188s + ^ 188s +select mol_in('Cc1ccc2c(c1)-n1-c(=O)c=cc(=O)-n-2-c2cc(C)ccc2-1'); 188s +ERROR: function mol_in(unknown) does not exist 188s +LINE 1: select mol_in('Cc1ccc2c(c1)-n1-c(=O)c=cc(=O)-n-2-c2cc(C)ccc2... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +select 'c1cccc1'::text::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'c1cccc1'::text::mol; 188s + ^ 188s +select 'c1cccc1'::varchar::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'c1cccc1'::varchar::mol; 188s + ^ 188s +select mol_from_smiles('CCN(=O)=O') @> 'CN(=O)=O'; 188s +ERROR: function mol_from_smiles(unknown) does not exist 188s +LINE 1: select mol_from_smiles('CCN(=O)=O') @> 'CN(=O)=O'; 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +-- github #6002: molcmp failure 188s +select mol_cmp(mol_from_ctab(' 188s + Mrv2211 02092314292D 188s + 188s + 5 4 0 0 0 0 999 V2000 188s + 0.0000 3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 188s + 0.7145 4.0145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 188s + 1.4290 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 188s + 1.1270 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 188s + 0.3020 4.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 188s + 1 2 6 0 0 0 0 188s + 2 3 2 0 0 0 0 188s + 2 4 2 0 0 0 0 188s + 2 5 6 0 0 0 0 188s +M END'),mol_from_ctab(' 188s + Mrv2211 02092314292D 188s + 188s + 5 4 0 0 0 0 999 V2000 188s + 0.0000 3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 188s + 0.7145 4.0145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 188s + 1.4290 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 188s + 1.1270 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 188s + 0.3020 4.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 188s + 1 2 6 0 0 0 0 188s + 2 3 2 0 0 0 0 188s + 2 4 2 0 0 0 0 188s + 2 5 6 0 0 0 0 188s +M END')); 188s +ERROR: function mol_from_ctab(unknown) does not exist 188s +LINE 1: select mol_cmp(mol_from_ctab(' 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s +-- mol properties being properly serialized 188s +select 'COC1=NNC=C1 |LN:1:1.3|'::mol; 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'COC1=NNC=C1 |LN:1:1.3|'::mol; 188s + ^ 188s +-- bond properties all preserved 188s +select mol_to_v3kctab(mol_from_ctab(' 188s + Mrv2211 09062306242D 188s + 188s + 0 0 0 0 0 999 V3000 188s +M V30 BEGIN CTAB 188s +M V30 COUNTS 5 3 0 0 0 188s +M V30 BEGIN ATOM 188s +M V30 1 C -7.7917 4.0833 0 0 188s +M V30 2 C -6.458 4.8533 0 0 188s +M V30 3 C -5.1243 4.0833 0 0 188s +M V30 4 * -6.458 4.34 0 0 188s +M V30 5 C -5.303 6.3405 0 0 188s +M V30 END ATOM 188s +M V30 BEGIN BOND 188s +M V30 1 1 1 2 188s +M V30 2 2 2 3 188s +M V30 3 1 4 5 ENDPTS=(3 1 2 3) ATTACH=ANY 188s +M V30 END BOND 188s +M V30 END CTAB 188s +M END')); 188s +ERROR: function mol_from_ctab(unknown) does not exist 188s +LINE 1: select mol_to_v3kctab(mol_from_ctab(' 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s diff -U3 /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/props.out /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/props.out 188s --- /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/props.out 2023-12-05 19:34:32.000000000 +0000 188s +++ /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/props.out 2024-11-23 23:14:48.129322569 +0000 188s @@ -1,341 +1,228 @@ 188s SET extra_float_digits=0; 188s SELECT mol_amw('c1ccccc1'::mol) mol_amw; 188s - mol_amw 188s ---------- 188s - 78.114 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_amw('c1ccccc1'::mol) mol_amw; 188s + ^ 188s SELECT mol_exactmw('c1ccccc1'::mol) mol_exactmw; 188s - mol_exactmw 188s -------------- 188s - 78.047 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_exactmw('c1ccccc1'::mol) mol_exactmw; 188s + ^ 188s SELECT mol_logp('c1ccccc1'::mol) mol_logp; 188s - mol_logp 188s ----------- 188s - 1.6866 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_logp('c1ccccc1'::mol) mol_logp; 188s + ^ 188s SELECT mol_hba('c1ccccc1'::mol) mol_hba; 188s - mol_hba 188s ---------- 188s - 0 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_hba('c1ccccc1'::mol) mol_hba; 188s + ^ 188s SELECT mol_hbd('c1ccccc1'::mol) mol_hbd; 188s - mol_hbd 188s ---------- 188s - 0 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_hbd('c1ccccc1'::mol) mol_hbd; 188s + ^ 188s SELECT mol_hba('c1ccncc1'::mol) mol_hba; 188s - mol_hba 188s ---------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_hba('c1ccncc1'::mol) mol_hba; 188s + ^ 188s SELECT mol_hbd('c1ccncc1'::mol) mol_hbd; 188s - mol_hbd 188s ---------- 188s - 0 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_hbd('c1ccncc1'::mol) mol_hbd; 188s + ^ 188s SELECT mol_hbd('c1ccncc1O'::mol) mol_hbd; 188s - mol_hbd 188s ---------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_hbd('c1ccncc1O'::mol) mol_hbd; 188s + ^ 188s SELECT mol_hba('c1ccncc1O'::mol) mol_hba; 188s - mol_hba 188s ---------- 188s - 2 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_hba('c1ccncc1O'::mol) mol_hba; 188s + ^ 188s SELECT mol_logp('c1ccncc1O'::mol) mol_logp; 188s - mol_logp 188s ----------- 188s - 0.7872 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_logp('c1ccncc1O'::mol) mol_logp; 188s + ^ 188s SELECT mol_chi0n('c1ccccc1O'::mol) v; 188s - v 188s ---------- 188s - 3.83396 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_chi0n('c1ccccc1O'::mol) v; 188s + ^ 188s SELECT mol_chi1n('c1ccccc1O'::mol) v; 188s - v 188s ---------- 188s - 2.13429 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_chi1n('c1ccccc1O'::mol) v; 188s + ^ 188s SELECT mol_chi2n('c1ccccc1O'::mol) v; 188s - v 188s ---------- 188s - 1.33555 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_chi2n('c1ccccc1O'::mol) v; 188s + ^ 188s SELECT mol_chi3n('c1ccccc1O'::mol) v; 188s - v 188s ----------- 188s - 0.756194 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_chi3n('c1ccccc1O'::mol) v; 188s + ^ 188s SELECT mol_chi4n('c1ccccc1O'::mol) v; 188s - v 188s ----------- 188s - 0.427994 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_chi4n('c1ccccc1O'::mol) v; 188s + ^ 188s SELECT mol_chi0v('c1ccccc1O'::mol) v; 188s - v 188s ---------- 188s - 3.83396 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_chi0v('c1ccccc1O'::mol) v; 188s + ^ 188s SELECT mol_chi1v('c1ccccc1O'::mol) v; 188s - v 188s ---------- 188s - 2.13429 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_chi1v('c1ccccc1O'::mol) v; 188s + ^ 188s SELECT mol_chi2v('c1ccccc1O'::mol) v; 188s - v 188s ---------- 188s - 1.33555 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_chi2v('c1ccccc1O'::mol) v; 188s + ^ 188s SELECT mol_chi3v('c1ccccc1O'::mol) v; 188s - v 188s ----------- 188s - 0.756194 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_chi3v('c1ccccc1O'::mol) v; 188s + ^ 188s SELECT mol_chi4v('c1ccccc1O'::mol) v; 188s - v 188s ----------- 188s - 0.427994 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_chi4v('c1ccccc1O'::mol) v; 188s + ^ 188s SELECT mol_kappa1('C12CC2C3CC13'::mol) v; 188s - v 188s ---------- 188s - 2.34375 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_kappa1('C12CC2C3CC13'::mol) v; 188s + ^ 188s SELECT mol_kappa2('CC(C)C1CCC(C)CCC1'::mol) v; 188s - v 188s ---------- 188s - 4.13265 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_kappa2('CC(C)C1CCC(C)CCC1'::mol) v; 188s + ^ 188s SELECT mol_kappa3('CC(C)C1CCC(C)CCC1'::mol) v; 188s - v 188s ---------- 188s - 2.84444 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_kappa3('CC(C)C1CCC(C)CCC1'::mol) v; 188s + ^ 188s SELECT mol_numspiroatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 188s - v 188s ---- 188s - 1 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_numspiroatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 188s + ^ 188s SELECT mol_numbridgeheadatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 188s - v 188s ---- 188s - 2 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...ELECT mol_numbridgeheadatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 188s + ^ 188s SELECT mol_numspiroatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 188s - v 188s ---- 188s - 0 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_numspiroatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 188s + ^ 188s SELECT mol_numbridgeheadatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 188s - v 188s ---- 188s - 2 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...ECT mol_numbridgeheadatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 188s + ^ 188s SELECT mol_phi('CC(C)(C)C(C)C'::mol) v; 188s - v 188s ---------- 188s - 1.85185 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_phi('CC(C)(C)C(C)C'::mol) v; 188s + ^ 188s SELECT mol_hallkieralpha('CC(O)(C)C(C)C'::mol) v; 188s - v 188s -------- 188s - -0.04 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_hallkieralpha('CC(O)(C)C(C)C'::mol) v; 188s + ^ 188s SELECT mol_numamidebonds('O=C(C)NC'::mol) v; 188s - v 188s ---- 188s - 1 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_numamidebonds('O=C(C)NC'::mol) v; 188s + ^ 188s -- Mol formula tests - SQL equivalents of tests in testMolDescriptors.py. 188s select mol_formula('[2H]C([3H])O'::mol); 188s - mol_formula 188s -------------- 188s - CH4O 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select mol_formula('[2H]C([3H])O'::mol); 188s + ^ 188s -- separateIsotopes = true 188s select mol_formula('[2H]C([3H])O'::mol, true); 188s - mol_formula 188s -------------- 188s - CH2DTO 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select mol_formula('[2H]C([3H])O'::mol, true); 188s + ^ 188s -- abbreviateHIsotopes = false 188s select mol_formula('[2H]C([3H])O'::mol, true, false); 188s - mol_formula 188s --------------- 188s - CH2[2H][3H]O 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select mol_formula('[2H]C([3H])O'::mol, true, false); 188s + ^ 188s -- 188s select mol_formula('[2H][13CH2]CO'::mol); 188s - mol_formula 188s -------------- 188s - C2H6O 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select mol_formula('[2H][13CH2]CO'::mol); 188s + ^ 188s select mol_formula('[2H][13CH2]CO'::mol, true); 188s - mol_formula 188s -------------- 188s - C[13C]H5DO 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select mol_formula('[2H][13CH2]CO'::mol, true); 188s + ^ 188s select mol_formula('[2H][13CH2]CO'::mol, true, false); 188s - mol_formula 188s ---------------- 188s - C[13C]H5[2H]O 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select mol_formula('[2H][13CH2]CO'::mol, true, false); 188s + ^ 188s -- 188s SELECT mol_numrotatablebonds('CCC'::mol) mol_numrotatablebonds; 188s - mol_numrotatablebonds 188s ------------------------ 188s - 0 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_numrotatablebonds('CCC'::mol) mol_numrotatablebon... 188s + ^ 188s SELECT mol_numrotatablebonds('CCCC'::mol) mol_numrotatablebonds; 188s - mol_numrotatablebonds 188s ------------------------ 188s - 1 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_numrotatablebonds('CCCC'::mol) mol_numrotatablebo... 188s + ^ 188s -- mol_from_smiles() shouldn't be necessary, but there's an RDKit bug (#5104) 188s SELECT mol_numrotatablebonds(mol_from_smiles('c1ccccc1c1ccc(CCC)cc1')) mol_numrotatablebonds; 188s - mol_numrotatablebonds 188s ------------------------ 188s - 3 188s -(1 row) 188s - 188s +ERROR: function mol_from_smiles(unknown) does not exist 188s +LINE 1: SELECT mol_numrotatablebonds(mol_from_smiles('c1ccccc1c1ccc(... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT mol_numheavyatoms('CCC'::mol) val; 188s - val 188s ------ 188s - 3 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_numheavyatoms('CCC'::mol) val; 188s + ^ 188s SELECT mol_numatoms('CCC'::mol) val; 188s - val 188s ------ 188s - 11 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_numatoms('CCC'::mol) val; 188s + ^ 188s SELECT mol_numheteroatoms('CCC'::mol) val; 188s - val 188s ------ 188s - 0 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_numheteroatoms('CCC'::mol) val; 188s + ^ 188s SELECT mol_numheteroatoms('CCO'::mol) val; 188s - val 188s ------ 188s - 1 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_numheteroatoms('CCO'::mol) val; 188s + ^ 188s SELECT mol_tpsa('CCC'::mol) val; 188s - val 188s ------ 188s - 0 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_tpsa('CCC'::mol) val; 188s + ^ 188s SELECT mol_tpsa('CCO'::mol) val; 188s - val 188s -------- 188s - 20.23 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_tpsa('CCO'::mol) val; 188s + ^ 188s SELECT mol_labuteasa('CCC'::mol) val; 188s - val 188s ---------- 188s - 21.4691 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_labuteasa('CCC'::mol) val; 188s + ^ 188s SELECT mol_numrings('CCC'::mol) val; 188s - val 188s ------ 188s - 0 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_numrings('CCC'::mol) val; 188s + ^ 188s SELECT mol_numrings('C1CC1'::mol) val; 188s - val 188s ------ 188s - 1 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_numrings('C1CC1'::mol) val; 188s + ^ 188s SELECT mol_murckoscaffold('c1ccccc1CCC'::mol) val; 188s - val 188s ----------- 188s - c1ccccc1 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_murckoscaffold('c1ccccc1CCC'::mol) val; 188s + ^ 188s SELECT mol_murckoscaffold('CSC(C)=O'::mol) is NULL; 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT mol_murckoscaffold('CSC(C)=O'::mol) is NULL; 188s + ^ 188s SELECT substring(mol_to_svg('CCO'::mol)::text,1,120) svg; 188s - svg 188s ---------------------------------------------- 188s - + 188s - + 188s - + 188s - = 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 188s - count 188s -------- 188s - 742 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE 188s + ^ 188s SELECT count(*) FROM pgmol WHERE 188s m > 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 188s - count 188s -------- 188s - 742 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE 188s + ^ 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=on; 188s SET enable_seqscan=off; 188s SELECT * FROM pgmol WHERE 188s m = 'Clc1nccnc1NN=Cc1ccc(Br)cc1'; 188s - id | m 188s ----------+---------------------------- 188s - 2842150 | Clc1nccnc1NN=Cc1ccc(Br)cc1 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT * FROM pgmol WHERE 188s + ^ 188s SELECT count(*) FROM pgmol WHERE 188s m < 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 188s - count 188s -------- 188s - 258 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE 188s + ^ 188s SELECT count(*) FROM pgmol WHERE 188s m <= 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 188s - count 188s -------- 188s - 258 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE 188s + ^ 188s SELECT count(*) FROM pgmol WHERE 188s m = 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 188s - count 188s -------- 188s - 0 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE 188s + ^ 188s SELECT count(*) FROM pgmol WHERE 188s m >= 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 188s - count 188s -------- 188s - 742 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE 188s + ^ 188s SELECT count(*) FROM pgmol WHERE 188s m > 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 188s - count 188s -------- 188s - 742 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE 188s + ^ 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=on; 188s SET enable_seqscan=on; 188s DROP INDEX molidx; 188s +ERROR: index "molidx" does not exist 188s CREATE INDEX fpidx ON pgbfp (f); 188s +ERROR: relation "pgbfp" does not exist 188s SET enable_indexscan=off; 188s SET enable_bitmapscan=off; 188s SET enable_seqscan=on; 188s SELECT * FROM pgbfp WHERE 188s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 188s - id | f | maccsf 188s -----+---+-------- 188s -(0 rows) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 1: SELECT * FROM pgbfp WHERE 188s + ^ 188s SELECT count(*) FROM pgbfp WHERE 188s f < rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 188s - count 188s -------- 188s - 31 188s -(1 row) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 1: SELECT count(*) FROM pgbfp WHERE 188s + ^ 188s SELECT count(*) FROM pgbfp WHERE 188s f <= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 188s - count 188s -------- 188s - 31 188s -(1 row) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 1: SELECT count(*) FROM pgbfp WHERE 188s + ^ 188s SELECT count(*) FROM pgbfp WHERE 188s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 188s - count 188s -------- 188s - 0 188s -(1 row) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 1: SELECT count(*) FROM pgbfp WHERE 188s + ^ 188s SELECT count(*) FROM pgbfp WHERE 188s f >= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 188s - count 188s -------- 188s - 969 188s -(1 row) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 1: SELECT count(*) FROM pgbfp WHERE 188s + ^ 188s SELECT count(*) FROM pgbfp WHERE 188s f > rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 188s - count 188s -------- 188s - 969 188s -(1 row) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 1: SELECT count(*) FROM pgbfp WHERE 188s + ^ 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=on; 188s SET enable_seqscan=off; 188s SELECT * FROM pgbfp WHERE 188s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 188s - id | f | maccsf 188s -----+---+-------- 188s -(0 rows) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 1: SELECT * FROM pgbfp WHERE 188s + ^ 188s SELECT count(*) FROM pgbfp WHERE 188s f < rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 188s - count 188s -------- 188s - 31 188s -(1 row) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 1: SELECT count(*) FROM pgbfp WHERE 188s + ^ 188s SELECT count(*) FROM pgbfp WHERE 188s f <= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 188s - count 188s -------- 188s - 31 188s -(1 row) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 1: SELECT count(*) FROM pgbfp WHERE 188s + ^ 188s SELECT count(*) FROM pgbfp WHERE 188s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 188s - count 188s -------- 188s - 0 188s -(1 row) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 1: SELECT count(*) FROM pgbfp WHERE 188s + ^ 188s SELECT count(*) FROM pgbfp WHERE 188s f >= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 188s - count 188s -------- 188s - 969 188s -(1 row) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 1: SELECT count(*) FROM pgbfp WHERE 188s + ^ 188s SELECT count(*) FROM pgbfp WHERE 188s f > rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 188s - count 188s -------- 188s - 969 188s -(1 row) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 1: SELECT count(*) FROM pgbfp WHERE 188s + ^ 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=on; 188s SET enable_seqscan=on; 188s DROP INDEX fpidx; 188s +ERROR: index "fpidx" does not exist 188s CREATE INDEX fpidx ON pgsfp (f); 188s +ERROR: relation "pgsfp" does not exist 188s SET enable_indexscan=off; 188s SET enable_bitmapscan=off; 188s SET enable_seqscan=on; 188s SELECT * FROM pgsfp WHERE 188s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 188s - id | f 188s -----+--- 188s -(0 rows) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 1: SELECT * FROM pgsfp WHERE 188s + ^ 188s SELECT count(*) FROM pgsfp WHERE 188s f < morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 188s - count 188s -------- 188s - 55 188s -(1 row) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 1: SELECT count(*) FROM pgsfp WHERE 188s + ^ 188s SELECT count(*) FROM pgsfp WHERE 188s f <= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 188s - count 188s -------- 188s - 55 188s -(1 row) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 1: SELECT count(*) FROM pgsfp WHERE 188s + ^ 188s SELECT count(*) FROM pgsfp WHERE 188s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 188s - count 188s -------- 188s - 0 188s -(1 row) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 1: SELECT count(*) FROM pgsfp WHERE 188s + ^ 188s SELECT count(*) FROM pgsfp WHERE 188s f >= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 188s - count 188s -------- 188s - 945 188s -(1 row) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 1: SELECT count(*) FROM pgsfp WHERE 188s + ^ 188s SELECT count(*) FROM pgsfp WHERE 188s f > morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 188s - count 188s -------- 188s - 945 188s -(1 row) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 1: SELECT count(*) FROM pgsfp WHERE 188s + ^ 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=on; 188s SET enable_seqscan=off; 188s SELECT * FROM pgsfp WHERE 188s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 188s - id | f 188s -----+--- 188s -(0 rows) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 1: SELECT * FROM pgsfp WHERE 188s + ^ 188s SELECT count(*) FROM pgsfp WHERE 188s f < morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 188s - count 188s -------- 188s - 55 188s -(1 row) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 1: SELECT count(*) FROM pgsfp WHERE 188s + ^ 188s SELECT count(*) FROM pgsfp WHERE 188s f <= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 188s - count 188s -------- 188s - 55 188s -(1 row) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 1: SELECT count(*) FROM pgsfp WHERE 188s + ^ 188s SELECT count(*) FROM pgsfp WHERE 188s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 188s - count 188s -------- 188s - 0 188s -(1 row) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 1: SELECT count(*) FROM pgsfp WHERE 188s + ^ 188s SELECT count(*) FROM pgsfp WHERE 188s f >= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 188s - count 188s -------- 188s - 945 188s -(1 row) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 1: SELECT count(*) FROM pgsfp WHERE 188s + ^ 188s SELECT count(*) FROM pgsfp WHERE 188s f > morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 188s - count 188s -------- 188s - 945 188s -(1 row) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 1: SELECT count(*) FROM pgsfp WHERE 188s + ^ 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=on; 188s SET enable_seqscan=on; 188s DROP INDEX fpidx; 188s +ERROR: index "fpidx" does not exist 188s diff -U3 /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/molgist.out /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/molgist.out 188s --- /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/molgist.out 2023-12-05 19:34:32.000000000 +0000 188s +++ /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/molgist.out 2024-11-23 23:14:48.193322569 +0000 188s @@ -1,216 +1,177 @@ 188s CREATE INDEX molidx ON pgmol USING gist (m); 188s +ERROR: relation "pgmol" does not exist 188s SET rdkit.tanimoto_threshold = 0.8; 188s SET rdkit.dice_threshold = 0.8; 188s SET enable_indexscan=off; 188s SET enable_bitmapscan=off; 188s SET enable_seqscan=on; 188s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 188s - count 188s -------- 188s - 901 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 188s + ^ 188s SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 188s - count 188s -------- 188s - 245 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 188s + ^ 188s SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 188s - count 188s -------- 188s - 901 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 188s + ^ 188s SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 188s - count 188s -------- 188s - 245 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 188s + ^ 188s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 188s - count 188s -------- 188s - 141 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 188s + ^ 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=on; 188s SET enable_seqscan=off; 188s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 188s - count 188s -------- 188s - 901 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 188s + ^ 188s SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 188s - count 188s -------- 188s - 245 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 188s + ^ 188s SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 188s - count 188s -------- 188s - 901 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 188s + ^ 188s SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 188s - count 188s -------- 188s - 245 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 188s + ^ 188s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 188s - count 188s -------- 188s - 141 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 188s + ^ 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=on; 188s SET enable_seqscan=on; 188s DROP INDEX molidx; 188s +ERROR: index "molidx" does not exist 188s -- ############################### 188s -- github issue #525 188s CREATE TABLE chemblmol (molregno int, m mol); 188s +ERROR: type "mol" does not exist 188s +LINE 1: CREATE TABLE chemblmol (molregno int, m mol); 188s + ^ 188s \copy chemblmol from 'data/chembl20_100.csv' (format csv) 188s +ERROR: relation "chemblmol" does not exist 188s CREATE INDEX mol_idx2 ON chemblmol using gist(m); 188s +ERROR: relation "chemblmol" does not exist 188s select * into chemblmol2 from chemblmol order by molregno asc limit 10; 188s +ERROR: relation "chemblmol" does not exist 188s +LINE 1: select * into chemblmol2 from chemblmol order by molregno as... 188s + ^ 188s CREATE INDEX mol_idx22 ON chemblmol2 using gist(m); 188s +ERROR: relation "chemblmol2" does not exist 188s -- start with a direct seq scan to verify that there is a result 188s SET enable_indexscan=off; 188s SET enable_bitmapscan=off; 188s SET enable_seqscan=on; 188s select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl'::mol; 188s - count 188s -------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: relation "chemblmol" does not exist 188s +LINE 1: select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH... 188s + ^ 188s select count(*) from chemblmol join chemblmol2 using (m); 188s - count 188s -------- 188s - 10 188s -(1 row) 188s - 188s +ERROR: relation "chemblmol" does not exist 188s +LINE 1: select count(*) from chemblmol join chemblmol2 using (m); 188s + ^ 188s set rdkit.do_chiral_sss=true; 188s select count(*) from chemblmol c2 join chemblmol using (m); 188s - count 188s -------- 188s - 100 188s -(1 row) 188s - 188s +ERROR: relation "chemblmol" does not exist 188s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 188s + ^ 188s set rdkit.do_chiral_sss=false; 188s select count(*) from chemblmol c2 join chemblmol using (m); 188s - count 188s -------- 188s - 104 188s -(1 row) 188s - 188s +ERROR: relation "chemblmol" does not exist 188s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 188s + ^ 188s -- now enable the index to trigger the bug: 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=off; 188s SET enable_seqscan=on; 188s select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl'::mol; 188s - count 188s -------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: relation "chemblmol" does not exist 188s +LINE 1: select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH... 188s + ^ 188s select count(*) from chemblmol join chemblmol2 using (m); 188s - count 188s -------- 188s - 10 188s -(1 row) 188s - 188s +ERROR: relation "chemblmol" does not exist 188s +LINE 1: select count(*) from chemblmol join chemblmol2 using (m); 188s + ^ 188s set rdkit.do_chiral_sss=true; 188s select count(*) from chemblmol c2 join chemblmol using (m); 188s - count 188s -------- 188s - 100 188s -(1 row) 188s - 188s +ERROR: relation "chemblmol" does not exist 188s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 188s + ^ 188s set rdkit.do_chiral_sss=false; 188s select count(*) from chemblmol c2 join chemblmol using (m); 188s - count 188s -------- 188s - 104 188s -(1 row) 188s - 188s +ERROR: relation "chemblmol" does not exist 188s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 188s + ^ 188s -- build index on qmols 188s CREATE TABLE pgqmol (id int, m qmol); 188s +ERROR: type "qmol" does not exist 188s +LINE 1: CREATE TABLE pgqmol (id int, m qmol); 188s + ^ 188s \copy pgqmol from 'data/qmol_data' 188s +ERROR: relation "pgqmol" does not exist 188s CREATE INDEX molidx ON pgqmol USING gist (m); 188s +ERROR: relation "pgqmol" does not exist 188s SET rdkit.tanimoto_threshold = 0.8; 188s SET rdkit.dice_threshold = 0.8; 188s SET enable_indexscan=off; 188s SET enable_bitmapscan=off; 188s SET enable_seqscan=on; 188s SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 188s - count 188s -------- 188s - 2 188s -(1 row) 188s - 188s +ERROR: relation "pgqmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 188s + ^ 188s SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 188s - count 188s -------- 188s - 5 188s -(1 row) 188s - 188s +ERROR: relation "pgqmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 188s + ^ 188s SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 188s - count 188s -------- 188s - 2 188s -(1 row) 188s - 188s +ERROR: relation "pgqmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 188s + ^ 188s SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 188s - count 188s -------- 188s - 5 188s -(1 row) 188s - 188s +ERROR: relation "pgqmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 188s + ^ 188s SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 188s - count 188s -------- 188s - 5 188s -(1 row) 188s - 188s +ERROR: relation "pgqmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 188s + ^ 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=on; 188s SET enable_seqscan=off; 188s SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 188s - count 188s -------- 188s - 2 188s -(1 row) 188s - 188s +ERROR: relation "pgqmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 188s + ^ 188s SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 188s - count 188s -------- 188s - 5 188s -(1 row) 188s - 188s +ERROR: relation "pgqmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 188s + ^ 188s SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 188s - count 188s -------- 188s - 2 188s -(1 row) 188s - 188s +ERROR: relation "pgqmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 188s + ^ 188s SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 188s - count 188s -------- 188s - 5 188s -(1 row) 188s - 188s +ERROR: relation "pgqmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 188s + ^ 188s SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 188s - count 188s -------- 188s - 5 188s -(1 row) 188s - 188s +ERROR: relation "pgqmol" does not exist 188s +LINE 1: SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 188s + ^ 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=on; 188s SET enable_seqscan=on; 188s DROP INDEX molidx; 188s +ERROR: index "molidx" does not exist 188s diff -U3 /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/bfpgist-91.out /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/bfpgist-91.out 188s --- /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/bfpgist-91.out 2023-12-05 19:34:32.000000000 +0000 188s +++ /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/bfpgist-91.out 2024-11-23 23:14:48.221322569 +0000 188s @@ -1,6 +1,8 @@ 188s SET extra_float_digits=0; 188s CREATE INDEX fpidx ON pgbfp USING gist (f); 188s +ERROR: relation "pgbfp" does not exist 188s CREATE INDEX maccsfpidx ON pgbfp USING gist (maccsf); 188s +ERROR: relation "pgbfp" does not exist 188s SET rdkit.tanimoto_threshold = 0.5; 188s SET rdkit.dice_threshold = 0.6; 188s SET enable_indexscan=off; 188s @@ -12,39 +14,27 @@ 188s pgbfp 188s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 188s ORDER BY sml DESC, id limit 10; 188s - id | sml 188s -----+----- 188s -(0 rows) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 4: pgbfp 188s + ^ 188s SELECT 188s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 188s FROM 188s pgbfp 188s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 188s ORDER BY sml DESC, id limit 10; 188s - id | sml 188s ---------+------------------- 188s - 698576 | 0.604972375690608 188s -(1 row) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 4: pgbfp 188s + ^ 188s SELECT 188s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 188s FROM 188s pgbfp 188s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 188s ORDER BY sml DESC, id limit 10; 188s - id | sml 188s -----------+------------------- 188s - 2055076 | 0.740740740740741 188s - 5281628 | 0.65625 188s - 10560368 | 0.571428571428571 188s - 755497 | 0.527777777777778 188s - 718644 | 0.526315789473684 188s - 902176 | 0.516129032258065 188s - 687554 | 0.5 188s - 1380883 | 0.5 188s -(8 rows) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 4: pgbfp 188s + ^ 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=on; 188s SET enable_seqscan=off; 188s @@ -54,39 +44,27 @@ 188s pgbfp 188s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 188s ORDER BY sml DESC, id limit 10; 188s - id | sml 188s -----+----- 188s -(0 rows) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 4: pgbfp 188s + ^ 188s SELECT 188s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 188s FROM 188s pgbfp 188s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 188s ORDER BY sml DESC, id limit 10; 188s - id | sml 188s ---------+------------------- 188s - 698576 | 0.604972375690608 188s -(1 row) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 4: pgbfp 188s + ^ 188s SELECT 188s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 188s FROM 188s pgbfp 188s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 188s ORDER BY sml DESC, id limit 10; 188s - id | sml 188s -----------+------------------- 188s - 2055076 | 0.740740740740741 188s - 5281628 | 0.65625 188s - 10560368 | 0.571428571428571 188s - 755497 | 0.527777777777778 188s - 718644 | 0.526315789473684 188s - 902176 | 0.516129032258065 188s - 687554 | 0.5 188s - 1380883 | 0.5 188s -(8 rows) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 4: pgbfp 188s + ^ 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=on; 188s SET enable_seqscan=on; 188s @@ -96,27 +74,19 @@ 188s pgbfp 188s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 188s ORDER BY rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) <%> f,id limit 10; 188s - id | sml 188s -----+----- 188s -(0 rows) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 4: pgbfp 188s + ^ 188s SELECT 188s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 188s FROM 188s pgbfp 188s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 188s ORDER BY sml DESC, id limit 10; 188s - id | sml 188s -----------+------------------- 188s - 2055076 | 0.740740740740741 188s - 5281628 | 0.65625 188s - 10560368 | 0.571428571428571 188s - 755497 | 0.527777777777778 188s - 718644 | 0.526315789473684 188s - 902176 | 0.516129032258065 188s - 687554 | 0.5 188s - 1380883 | 0.5 188s -(8 rows) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 4: pgbfp 188s + ^ 188s DROP INDEX fpidx; 188s +ERROR: index "fpidx" does not exist 188s DROP INDEX maccsfpidx; 188s +ERROR: index "maccsfpidx" does not exist 188s diff -U3 /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/bfpgin.out /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/bfpgin.out 188s --- /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/bfpgin.out 2024-11-23 23:14:14.000000000 +0000 188s +++ /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/bfpgin.out 2024-11-23 23:14:48.253322569 +0000 188s @@ -1,5 +1,7 @@ 188s CREATE INDEX fpidx ON pgbfp USING gin (f); 188s +ERROR: relation "pgbfp" does not exist 188s CREATE INDEX maccsfpidx ON pgbfp USING gin (maccsf); 188s +ERROR: relation "pgbfp" does not exist 188s SET rdkit.tanimoto_threshold = 0.5; 188s SET rdkit.dice_threshold = 0.6; 188s SET extra_float_digits=0; 188s @@ -12,39 +14,27 @@ 188s pgbfp 188s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 188s ORDER BY sml DESC, id limit 10; 188s - id | sml 188s -----+----- 188s -(0 rows) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 4: pgbfp 188s + ^ 188s SELECT 188s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 188s FROM 188s pgbfp 188s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 188s ORDER BY sml DESC, id limit 10; 188s - id | sml 188s ---------+------------------- 188s - 698576 | 0.604972375690608 188s -(1 row) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 4: pgbfp 188s + ^ 188s SELECT 188s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 188s FROM 188s pgbfp 188s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 188s ORDER BY sml DESC, id limit 10; 188s - id | sml 188s -----------+------------------- 188s - 2055076 | 0.740740740740741 188s - 5281628 | 0.65625 188s - 10560368 | 0.571428571428571 188s - 755497 | 0.527777777777778 188s - 718644 | 0.526315789473684 188s - 902176 | 0.516129032258065 188s - 687554 | 0.5 188s - 1380883 | 0.5 188s -(8 rows) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 4: pgbfp 188s + ^ 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=on; 188s SET enable_seqscan=off; 188s @@ -54,39 +44,27 @@ 188s pgbfp 188s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 188s ORDER BY sml DESC, id limit 10; 188s - id | sml 188s -----+----- 188s -(0 rows) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 4: pgbfp 188s + ^ 188s SELECT 188s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 188s FROM 188s pgbfp 188s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 188s ORDER BY sml DESC, id limit 10; 188s - id | sml 188s ---------+------------------- 188s - 698576 | 0.604972375690608 188s -(1 row) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 4: pgbfp 188s + ^ 188s SELECT 188s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 188s FROM 188s pgbfp 188s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 188s ORDER BY sml DESC, id limit 10; 188s - id | sml 188s -----------+------------------- 188s - 2055076 | 0.740740740740741 188s - 5281628 | 0.65625 188s - 10560368 | 0.571428571428571 188s - 755497 | 0.527777777777778 188s - 718644 | 0.526315789473684 188s - 902176 | 0.516129032258065 188s - 687554 | 0.5 188s - 1380883 | 0.5 188s -(8 rows) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 4: pgbfp 188s + ^ 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=on; 188s SET enable_seqscan=on; 188s @@ -96,17 +74,10 @@ 188s pgbfp 188s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 188s ORDER BY sml DESC, id limit 10; 188s - id | sml 188s -----------+------------------- 188s - 2055076 | 0.740740740740741 188s - 5281628 | 0.65625 188s - 10560368 | 0.571428571428571 188s - 755497 | 0.527777777777778 188s - 718644 | 0.526315789473684 188s - 902176 | 0.516129032258065 188s - 687554 | 0.5 188s - 1380883 | 0.5 188s -(8 rows) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 4: pgbfp 188s + ^ 188s DROP INDEX fpidx; 188s +ERROR: index "fpidx" does not exist 188s DROP INDEX maccsfpidx; 188s +ERROR: index "maccsfpidx" does not exist 188s diff -U3 /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/sfpgist.out /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/sfpgist.out 188s --- /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/sfpgist.out 2023-12-05 19:34:32.000000000 +0000 188s +++ /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/sfpgist.out 2024-11-23 23:14:48.277322569 +0000 188s @@ -1,5 +1,6 @@ 188s SET extra_float_digits=0; 188s CREATE INDEX fpidx ON pgsfp USING gist (f); 188s +ERROR: relation "pgsfp" does not exist 188s SET rdkit.tanimoto_threshold = 0.6; 188s SET rdkit.dice_threshold = 0.6; 188s SET enable_indexscan=off; 188s @@ -11,38 +12,18 @@ 188s pgsfp 188s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 188s ORDER BY sml DESC, id; 188s - id | sml 188s -----+----- 188s -(0 rows) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 4: pgsfp 188s + ^ 188s SELECT 188s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 188s FROM 188s pgsfp 188s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 188s ORDER BY sml DESC, id; 188s - id | sml 188s ----------+------------------- 188s - 659725 | 0.685714285714286 188s - 63248 | 0.648648648648649 188s - 6266272 | 0.641025641025641 188s - 5359275 | 0.638888888888889 188s - 5718138 | 0.638888888888889 188s - 917183 | 0.628571428571429 188s - 161167 | 0.621621621621622 188s - 230488 | 0.621621621621622 188s - 328013 | 0.621621621621622 188s - 564008 | 0.619047619047619 188s - 2910597 | 0.615384615384615 188s - 3963948 | 0.615384615384615 188s - 5407397 | 0.615384615384615 188s - 3784792 | 0.613636363636364 188s - 3096571 | 0.609756097560976 188s - 801655 | 0.605263157894737 188s - 3157044 | 0.605263157894737 188s - 807628 | 0.6 188s -(18 rows) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 4: pgsfp 188s + ^ 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=on; 188s SET enable_seqscan=off; 188s @@ -52,39 +33,20 @@ 188s pgsfp 188s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 188s ORDER BY sml DESC, id; 188s - id | sml 188s -----+----- 188s -(0 rows) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 4: pgsfp 188s + ^ 188s SELECT 188s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 188s FROM 188s pgsfp 188s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 188s ORDER BY sml DESC, id; 188s - id | sml 188s ----------+------------------- 188s - 659725 | 0.685714285714286 188s - 63248 | 0.648648648648649 188s - 6266272 | 0.641025641025641 188s - 5359275 | 0.638888888888889 188s - 5718138 | 0.638888888888889 188s - 917183 | 0.628571428571429 188s - 161167 | 0.621621621621622 188s - 230488 | 0.621621621621622 188s - 328013 | 0.621621621621622 188s - 564008 | 0.619047619047619 188s - 2910597 | 0.615384615384615 188s - 3963948 | 0.615384615384615 188s - 5407397 | 0.615384615384615 188s - 3784792 | 0.613636363636364 188s - 3096571 | 0.609756097560976 188s - 801655 | 0.605263157894737 188s - 3157044 | 0.605263157894737 188s - 807628 | 0.6 188s -(18 rows) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 4: pgsfp 188s + ^ 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=on; 188s SET enable_seqscan=on; 188s DROP INDEX fpidx; 188s +ERROR: index "fpidx" does not exist 188s diff -U3 /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/slfpgist.out /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/slfpgist.out 188s --- /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/slfpgist.out 2023-12-05 19:34:32.000000000 +0000 188s +++ /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/slfpgist.out 2024-11-23 23:14:48.305322569 +0000 188s @@ -1,5 +1,6 @@ 188s SET extra_float_digits=0; 188s CREATE INDEX fpidx ON pgsfp USING gist (f gist_sfp_low_ops); 188s +ERROR: relation "pgsfp" does not exist 188s SET rdkit.tanimoto_threshold = 0.6; 188s SET rdkit.dice_threshold = 0.6; 188s SET enable_indexscan=off; 188s @@ -11,38 +12,18 @@ 188s pgsfp 188s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 188s ORDER BY sml DESC, id; 188s - id | sml 188s -----+----- 188s -(0 rows) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 4: pgsfp 188s + ^ 188s SELECT 188s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 188s FROM 188s pgsfp 188s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 188s ORDER BY sml DESC, id; 188s - id | sml 188s ----------+------------------- 188s - 659725 | 0.685714285714286 188s - 63248 | 0.648648648648649 188s - 6266272 | 0.641025641025641 188s - 5359275 | 0.638888888888889 188s - 5718138 | 0.638888888888889 188s - 917183 | 0.628571428571429 188s - 161167 | 0.621621621621622 188s - 230488 | 0.621621621621622 188s - 328013 | 0.621621621621622 188s - 564008 | 0.619047619047619 188s - 2910597 | 0.615384615384615 188s - 3963948 | 0.615384615384615 188s - 5407397 | 0.615384615384615 188s - 3784792 | 0.613636363636364 188s - 3096571 | 0.609756097560976 188s - 801655 | 0.605263157894737 188s - 3157044 | 0.605263157894737 188s - 807628 | 0.6 188s -(18 rows) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 4: pgsfp 188s + ^ 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=on; 188s SET enable_seqscan=off; 188s @@ -52,39 +33,20 @@ 188s pgsfp 188s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 188s ORDER BY sml DESC, id; 188s - id | sml 188s -----+----- 188s -(0 rows) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 4: pgsfp 188s + ^ 188s SELECT 188s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 188s FROM 188s pgsfp 188s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 188s ORDER BY sml DESC, id; 188s - id | sml 188s ----------+------------------- 188s - 659725 | 0.685714285714286 188s - 63248 | 0.648648648648649 188s - 6266272 | 0.641025641025641 188s - 5359275 | 0.638888888888889 188s - 5718138 | 0.638888888888889 188s - 917183 | 0.628571428571429 188s - 161167 | 0.621621621621622 188s - 230488 | 0.621621621621622 188s - 328013 | 0.621621621621622 188s - 564008 | 0.619047619047619 188s - 2910597 | 0.615384615384615 188s - 3963948 | 0.615384615384615 188s - 5407397 | 0.615384615384615 188s - 3784792 | 0.613636363636364 188s - 3096571 | 0.609756097560976 188s - 801655 | 0.605263157894737 188s - 3157044 | 0.605263157894737 188s - 807628 | 0.6 188s -(18 rows) 188s - 188s +ERROR: relation "pgsfp" does not exist 188s +LINE 4: pgsfp 188s + ^ 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=on; 188s SET enable_seqscan=on; 188s DROP INDEX fpidx; 188s +ERROR: index "fpidx" does not exist 188s diff -U3 /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/fps.out /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/fps.out 188s --- /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/fps.out 2023-12-05 19:34:32.000000000 +0000 188s +++ /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/fps.out 2024-11-23 23:14:48.337322569 +0000 188s @@ -1,100 +1,68 @@ 188s SET extra_float_digits=0; 188s SELECT dice_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol)); 188s - dice_sml 188s -------------------- 188s - 0.372093023255814 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT dice_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1... 188s + ^ 188s SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol),0.5,0.5); 188s - tversky_sml 188s -------------------- 188s - 0.372093023255814 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccn... 188s + ^ 188s SELECT tanimoto_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol)); 188s - tanimoto_sml 188s -------------------- 188s - 0.228571428571429 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT tanimoto_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1cc... 188s + ^ 188s SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol),1.0,1.0); 188s - tversky_sml 188s -------------------- 188s - 0.228571428571429 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccn... 188s + ^ 188s SELECT dice_sml(atompair_fp('c1ccccc1'::mol),atompair_fp('c1ccncc1'::mol)); 188s - dice_sml 188s -------------------- 188s - 0.666666666666667 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT dice_sml(atompair_fp('c1ccccc1'::mol),atompair_fp('c1... 188s + ^ 188s SELECT dice_sml(torsion_fp('c1ccccc1'::mol),torsion_fp('c1ccncc1'::mol)); 188s - dice_sml 188s -------------------- 188s - 0.333333333333333 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT dice_sml(torsion_fp('c1ccccc1'::mol),torsion_fp('c1cc... 188s + ^ 188s SELECT dice_sml(morgan_fp('c1ccccc1'::mol,2),morgan_fp('c1ccncc1'::mol,2)); 188s - dice_sml 188s ----------- 188s - 0.5 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT dice_sml(morgan_fp('c1ccccc1'::mol,2),morgan_fp('c1cc... 188s + ^ 188s SELECT dice_sml(morgan_fp('c1ccccc1'::mol),morgan_fp('c1ccncc1'::mol)); 188s - dice_sml 188s ----------- 188s - 0.5 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT dice_sml(morgan_fp('c1ccccc1'::mol),morgan_fp('c1ccnc... 188s + ^ 188s SELECT dice_sml(morganbv_fp('c1ccccc1'::mol,2),morganbv_fp('c1ccncc1'::mol,2)); 188s - dice_sml 188s ----------- 188s - 0.5 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT dice_sml(morganbv_fp('c1ccccc1'::mol,2),morganbv_fp('... 188s + ^ 188s SELECT dice_sml(morganbv_fp('c1ccccc1'::mol),morganbv_fp('c1ccncc1'::mol)); 188s - dice_sml 188s ----------- 188s - 0.5 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT dice_sml(morganbv_fp('c1ccccc1'::mol),morganbv_fp('c1... 188s + ^ 188s SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol,2),featmorgan_fp('c1ccncc1'::mol,2)); 188s - dice_sml 188s ----------- 188s - 0.5 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol,2),featmorgan_... 188s + ^ 188s SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol),featmorgan_fp('c1ccncc1'::mol)); 188s - dice_sml 188s ----------- 188s - 0.5 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol),featmorgan_fp... 188s + ^ 188s SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol,2),featmorganbv_fp('c1ccncc1'::mol,2)); 188s - dice_sml 188s ----------- 188s - 0.5 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol,2),featmorga... 188s + ^ 188s SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol),featmorganbv_fp('c1ccncc1'::mol)); 188s - dice_sml 188s ----------- 188s - 0.5 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol),featmorganb... 188s + ^ 188s SELECT tanimoto_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1ccncc1'::mol)); 188s - tanimoto_sml 188s --------------- 188s - 0.375 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT tanimoto_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1cc... 188s + ^ 188s SELECT dice_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1ccncc1'::mol)); 188s - dice_sml 188s -------------------- 188s - 0.545454545454545 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: SELECT dice_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1ccncc1... 188s + ^ 188s SET rdkit.tanimoto_threshold = 0.4; 188s SELECT 188s id, tanimoto_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 188s @@ -102,20 +70,9 @@ 188s pgbfp 188s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 188s ORDER BY sml DESC, id LIMIT 10; 188s - id | sml 188s -----------+------------------- 188s - 698576 | 0.433663366336634 188s - 16000816 | 0.423290203327172 188s - 1959267 | 0.422750424448217 188s - 576770 | 0.422310756972112 188s - 16746067 | 0.420439844760673 188s - 5770965 | 0.412478336221837 188s - 24747640 | 0.412371134020619 188s - 15945163 | 0.409246575342466 188s - 5770966 | 0.408839779005525 188s - 690546 | 0.408759124087591 188s -(10 rows) 188s - 188s +ERROR: relation "pgbfp" does not exist 188s +LINE 4: pgbfp 188s + ^ 188s SET rdkit.tanimoto_threshold = 0.5; 188s SET rdkit.dice_threshold = 0.5; 188s SELECT 188s @@ -124,148 +81,99 @@ 188s pgtorsfp 188s WHERE torsion_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 188s ORDER BY sml DESC, id; 188s - id | sml 188s ----------+----- 188s - 3790017 | 0.5 188s -(1 row) 188s - 188s +ERROR: relation "pgtorsfp" does not exist 188s +LINE 4: pgtorsfp 188s + ^ 188s SELECT 188s id, dice_sml(atompair_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 188s FROM 188s pgpairfp 188s WHERE atompair_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 188s ORDER BY sml DESC, id LIMIT 10; 188s - id | sml 188s -----------+------------------- 188s - 659725 | 0.636678200692042 188s - 917183 | 0.595155709342561 188s - 10713707 | 0.595092024539877 188s - 3790017 | 0.588555858310627 188s - 230488 | 0.576687116564417 188s - 16193886 | 0.55012853470437 188s - 3236648 | 0.5390625 188s - 5359275 | 0.534201954397394 188s - 6213987 | 0.532871972318339 188s - 161167 | 0.52760736196319 188s -(10 rows) 188s - 188s +ERROR: relation "pgpairfp" does not exist 188s +LINE 4: pgpairfp 188s + ^ 188s select tanimoto_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdkit_fp('N=C1CC(NC2=CC=CC=C12)C1=CC=CC=C1'::mol)) AS sml; 188s - sml 188s -------------------- 188s - 0.315398886827458 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ..._sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdki... 188s + ^ 188s set rdkit.rdkit_fp_size = 512; 188s select tanimoto_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdkit_fp('N=C1CC(NC2=CC=CC=C12)C1=CC=CC=C1'::mol)) AS sml; 188s - sml 188s ------------------- 188s - 0.47103274559194 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ..._sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdki... 188s + ^ 188s set rdkit.rdkit_fp_size = 1024; 188s select tanimoto_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdkit_fp('N=C1CC(NC2=CC=CC=C12)C1=CC=CC=C1'::mol)) AS sml; 188s - sml 188s -------------------- 188s - 0.315398886827458 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ..._sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdki... 188s + ^ 188s select tanimoto_sml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), layered_fp('N=C1CC(NC2=CC=CC=C12)C1=CC=CC=C1'::mol)) AS sml; 188s - sml 188s -------------------- 188s - 0.724941724941725 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...ml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), laye... 188s + ^ 188s set rdkit.layered_fp_size = 512; 188s select tanimoto_sml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), layered_fp('N=C1CC(NC2=CC=CC=C12)C1=CC=CC=C1'::mol)) AS sml; 188s - sml 188s -------------------- 188s - 0.788235294117647 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...ml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), laye... 188s + ^ 188s set rdkit.layered_fp_size = 1024; 188s select tanimoto_sml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), layered_fp('N=C1CC(NC2=CC=CC=C12)C1=CC=CC=C1'::mol)) AS sml; 188s - sml 188s -------------------- 188s - 0.724941724941725 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...ml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), laye... 188s + ^ 188s select tanimoto_sml(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morganbv_fp('N=C1CC(NC2=CC=CC=C12)C1=CC=CC=C1'::mol)) AS sml; 188s - sml 188s -------- 188s - 0.325 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...l(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morg... 188s + ^ 188s set rdkit.morgan_fp_size = 512; 188s select tanimoto_sml(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morganbv_fp('N=C1CC(NC2=CC=CC=C12)C1=CC=CC=C1'::mol)) AS sml; 188s - sml 188s -------- 188s - 0.325 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...l(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morg... 188s + ^ 188s set rdkit.morgan_fp_size = 1024; 188s select tanimoto_sml(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morganbv_fp('N=C1CC(NC2=CC=CC=C12)C1=CC=CC=C1'::mol)) AS sml; 188s - sml 188s -------------------- 188s - 0.317073170731707 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...l(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morg... 188s + ^ 188s select tanimoto_sml(featmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), featmorganbv_fp('N=C1CC(NC2=CC=CC=C12)C1=CC=CC=C1'::mol)) AS sml; 188s - sml 188s -------------------- 188s - 0.205882352941176 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...atmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), feat... 188s + ^ 188s set rdkit.featmorgan_fp_size = 512; 188s select tanimoto_sml(featmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), featmorganbv_fp('N=C1CC(NC2=CC=CC=C12)C1=CC=CC=C1'::mol)) AS sml; 188s - sml 188s -------------------- 188s - 0.205882352941176 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...atmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), feat... 188s + ^ 188s set rdkit.featmorgan_fp_size = 1024; 188s select tanimoto_sml(featmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), featmorganbv_fp('N=C1CC(NC2=CC=CC=C12)C1=CC=CC=C1'::mol)) AS sml; 188s - sml 188s -------------------- 188s - 0.205882352941176 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...atmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), feat... 188s + ^ 188s select tanimoto_sml(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), torsionbv_fp('N=C1CC(NC2=CC=CC=C12)C1=CC=CC=C1'::mol)) AS sml; 188s - sml 188s -------------------- 188s - 0.454545454545455 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), tors... 188s + ^ 188s set rdkit.hashed_torsion_fp_size = 512; 188s select tanimoto_sml(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), torsionbv_fp('N=C1CC(NC2=CC=CC=C12)C1=CC=CC=C1'::mol)) AS sml; 188s - sml 188s -------------------- 188s - 0.476190476190476 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), tors... 188s + ^ 188s set rdkit.hashed_torsion_fp_size = 1024; 188s select tanimoto_sml(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), torsionbv_fp('N=C1CC(NC2=CC=CC=C12)C1=CC=CC=C1'::mol)) AS sml; 188s - sml 188s -------------------- 188s - 0.454545454545455 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), tors... 188s + ^ 188s select tanimoto_sml(atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atompairbv_fp('N=C1CC(NC2=CC=CC=C12)C1=CC=CC=C1'::mol)) AS sml; 188s - sml 188s ------------------- 188s - 0.56198347107438 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atom... 188s + ^ 188s set rdkit.hashed_atompair_fp_size = 512; 188s select tanimoto_sml(atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atompairbv_fp('N=C1CC(NC2=CC=CC=C12)C1=CC=CC=C1'::mol)) AS sml; 188s - sml 188s -------------------- 188s - 0.582608695652174 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atom... 188s + ^ 188s set rdkit.hashed_atompair_fp_size = 1024; 188s select tanimoto_sml(atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atompairbv_fp('N=C1CC(NC2=CC=CC=C12)C1=CC=CC=C1'::mol)) AS sml; 188s - sml 188s -------------------- 188s - 0.571428571428571 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atom... 188s + ^ 188s diff -U3 /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/reaction.out /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/reaction.out 188s --- /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/reaction.out 2023-12-05 19:34:32.000000000 +0000 188s +++ /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/reaction.out 2024-11-23 23:14:48.389322569 +0000 188s @@ -1,5 +1,9 @@ 188s SET extra_float_digits=0; 188s PREPARE dummy AS SELECT rdkit_version(); 188s +ERROR: function rdkit_version() does not exist 188s +LINE 1: PREPARE dummy AS SELECT rdkit_version(); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SET rdkit.ignore_reaction_agents=false; 188s SET rdkit.agent_FP_bit_ratio=0.2; 188s SET rdkit.difference_FP_weight_agents=1; 188s @@ -8,158 +12,96 @@ 188s SET rdkit.threshold_unmapped_reactant_atoms=0.2; 188s SET rdkit.init_reaction=true; 188s SELECT reaction_from_smiles('c1ccccc1>>c1cccnc1'); 188s - reaction_from_smiles 188s ----------------------- 188s - c1ccccc1>>c1ccncc1 188s -(1 row) 188s - 188s +ERROR: function reaction_from_smiles(unknown) does not exist 188s +LINE 1: SELECT reaction_from_smiles('c1ccccc1>>c1cccnc1'); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT reaction_from_smiles('c1ccccc1>CC(=O)O>c1cccnc1'); 188s - reaction_from_smiles 188s ---------------------------- 188s - c1ccccc1>CC(=O)O>c1ccncc1 188s -(1 row) 188s - 188s +ERROR: function reaction_from_smiles(unknown) does not exist 188s +LINE 1: SELECT reaction_from_smiles('c1ccccc1>CC(=O)O>c1cccnc1'); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT reaction_from_smarts('[c1:1][c:2][c:3][c:4]c[c1:5]>CC(=O)O>[c1:1][c:2][c:3][c:4]n[c1:5]'); 188s - reaction_from_smarts 188s -------------------------------------------------------------------- 188s - c([c:4][c:3][c:2][c:1])[c:5]>CC(O)=O>n([c:4][c:3][c:2][c:1])[c:5] 188s -(1 row) 188s - 188s +ERROR: function reaction_from_smarts(unknown) does not exist 188s +LINE 1: SELECT reaction_from_smarts('[c1:1][c:2][c:3][c:4]c[c1:5]>CC... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT reaction_from_smarts('C(F)(F)F.[c1:1][c:2][c:3][c:4]c[c1:5]>CC(=O)O>[c1:1][c:2][c:3][c:4]n[c1:5]'); 188s - reaction_from_smarts 188s --------------------------------------------------------------------------- 188s - c([c:4][c:3][c:2][c:1])[c:5]>CC(O)=O.FC(F)F>n([c:4][c:3][c:2][c:1])[c:5] 188s -(1 row) 188s - 188s +ERROR: function reaction_from_smarts(unknown) does not exist 188s +LINE 1: SELECT reaction_from_smarts('C(F)(F)F.[c1:1][c:2][c:3][c:4]c... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1'); 188s - reaction_from_smarts 188s ----------------------- 188s - *1ccccc1>>c1cnccn1 188s -(1 row) 188s - 188s +ERROR: function reaction_from_smarts(unknown) does not exist 188s +LINE 1: SELECT reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1'); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT reaction_to_smiles(reaction_from_smiles('c1ccccc1>>c1cccnc1')); 188s - reaction_to_smiles 188s --------------------- 188s - c1ccccc1>>c1ccncc1 188s -(1 row) 188s - 188s +ERROR: function reaction_from_smiles(unknown) does not exist 188s +LINE 1: SELECT reaction_to_smiles(reaction_from_smiles('c1ccccc1>>c1... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT reaction_to_smiles(reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1')); 188s - reaction_to_smiles 188s --------------------- 188s - *1ccccc1>>c1cnccn1 188s -(1 row) 188s - 188s +ERROR: function reaction_from_smarts(unknown) does not exist 188s +LINE 1: SELECT reaction_to_smiles(reaction_from_smarts('c1ccc[n,c]c1... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT reaction_to_smarts(reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1')); 188s - reaction_to_smarts 188s ------------------------- 188s - c1ccc[n,c]c1>>c1nccnc1 188s -(1 row) 188s - 188s +ERROR: function reaction_from_smarts(unknown) does not exist 188s +LINE 1: SELECT reaction_to_smarts(reaction_from_smarts('c1ccc[n,c]c1... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT reaction_to_smarts('c1cccnc1>>c1nccnc1'::reaction); 188s - reaction_to_smarts 188s --------------------------------------------------------------------- 188s - [#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1>>[#6]1:[#7]:[#6]:[#6]:[#7]:[#6]:1 188s -(1 row) 188s - 188s +ERROR: type "reaction" does not exist 188s +LINE 1: SELECT reaction_to_smarts('c1cccnc1>>c1nccnc1'::reaction); 188s + ^ 188s SELECT reaction_to_ctab(reaction_from_smiles('c1ccccc1>>c1cccnc1')); 188s - reaction_to_ctab 188s ------------------------------------------------------------------------ 188s - $RXN + 188s - + 188s - RDKit + 188s - + 188s - 1 1 + 188s - $MOL + 188s - + 188s - RDKit 2D + 188s - + 188s - 6 6 0 0 0 0 0 0 0 0999 V2000 + 188s - 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - 1 2 4 0 + 188s - 2 3 4 0 + 188s - 3 4 4 0 + 188s - 4 5 4 0 + 188s - 5 6 4 0 + 188s - 6 1 4 0 + 188s - M END + 188s - $MOL + 188s - + 188s - RDKit 2D + 188s - + 188s - 6 6 0 0 0 0 0 0 0 0999 V2000 + 188s - 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 188s - 1 2 4 0 + 188s - 2 3 4 0 + 188s - 3 4 4 0 + 188s - 4 5 4 0 + 188s - 5 6 4 0 + 188s - 6 1 4 0 + 188s - M END + 188s - 188s -(1 row) 188s - 188s +ERROR: function reaction_from_smiles(unknown) does not exist 188s +LINE 1: SELECT reaction_to_ctab(reaction_from_smiles('c1ccccc1>>c1cc... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT reaction_numreactants(reaction_from_smiles('[Cl].c1ccccc1>>c1cccnc1.[OH2]')); 188s - reaction_numreactants 188s ------------------------ 188s - 2 188s -(1 row) 188s - 188s +ERROR: function reaction_from_smiles(unknown) does not exist 188s +LINE 1: SELECT reaction_numreactants(reaction_from_smiles('[Cl].c1cc... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT reaction_numproducts(reaction_from_smiles('[Cl].c1ccccc1>>c1cccnc1.[OH2]')); 188s - reaction_numproducts 188s ----------------------- 188s - 2 188s -(1 row) 188s - 188s +ERROR: function reaction_from_smiles(unknown) does not exist 188s +LINE 1: SELECT reaction_numproducts(reaction_from_smiles('[Cl].c1ccc... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT reaction_numagents(reaction_from_smiles('[Cl].c1ccccc1>CC(=O)O.[Na+]>c1cccnc1.[OH2]')); 188s - reaction_numagents 188s --------------------- 188s - 2 188s -(1 row) 188s - 188s +ERROR: function reaction_from_smiles(unknown) does not exist 188s +LINE 1: SELECT reaction_numagents(reaction_from_smiles('[Cl].c1ccccc... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1:1][c:2][c:3][c:4]c[c1:5]>CC(=O)O>[c1:1][c:2][c:3][c:4]n[c1:5]')); 188s - reaction_numagents 188s --------------------- 188s - 2 188s -(1 row) 188s - 188s +ERROR: function reaction_from_smarts(unknown) does not exist 188s +LINE 1: SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SET rdkit.move_unmmapped_reactants_to_agents=false; 188s SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1:1][c:2][c:3][c:4]c[c1:5]>CC(=O)O>[c1:1][c:2][c:3][c:4]n[c1:5]')); 188s - reaction_numagents 188s --------------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_from_smarts(unknown) does not exist 188s +LINE 1: SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SET rdkit.move_unmmapped_reactants_to_agents=true; 188s SET rdkit.threshold_unmapped_reactant_atoms=0.9; 188s SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1:1][c:2][c:3][c:4]c[c1:5]>CC(=O)O>[c1:1][c:2][c:3][c:4]n[c1:5]')); 188s - reaction_numagents 188s --------------------- 188s - 3 188s -(1 row) 188s - 188s +ERROR: function reaction_from_smarts(unknown) does not exist 188s +LINE 1: SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SET rdkit.threshold_unmapped_reactant_atoms=0.2; 188s SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cccnc1'::reaction; 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "reaction" does not exist 188s +LINE 1: SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cccnc1... 188s + ^ 188s SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cncnc1'::reaction; 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "reaction" does not exist 188s +LINE 1: SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cncnc1... 188s + ^ 188s SELECT reaction_from_ctab('$RXN 188s 188s RDKit 188s @@ -201,742 +143,583 @@ 188s 5 6 4 0 188s 6 1 4 0 188s M END'); 188s - reaction_from_ctab 188s --------------------------------- 188s - C1:C:C:C:C:C:1>>C1:C:C:N:C:C:1 188s -(1 row) 188s - 188s +ERROR: function reaction_from_ctab(unknown) does not exist 188s +LINE 1: SELECT reaction_from_ctab('$RXN ... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s CREATE TABLE tmp (id integer, tmprxn text); 188s \copy tmp from 'data/reaction_test_data.out.rsmi'; 188s select * into pgreactions from (select id,reaction_from_smiles(tmprxn::cstring) rxn from tmp) as r where r is not null; 188s +ERROR: function reaction_from_smiles(cstring) does not exist 188s +LINE 1: select * into pgreactions from (select id,reaction_from_smil... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SET rdkit.move_unmmapped_reactants_to_agents=false; 188s select * into pgreactions_unchanged from (select id,reaction_from_smiles(tmprxn::cstring) rxn from tmp) as r where r is not null; 188s +ERROR: function reaction_from_smiles(cstring) does not exist 188s +LINE 1: ...lect * into pgreactions_unchanged from (select id,reaction_f... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s DROP table tmp; 188s SET rdkit.move_unmmapped_reactants_to_agents=true; 188s SELECT count(*) FROM pgreactions; 188s - count 188s -------- 188s - 1000 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions; 188s + ^ 188s SELECT count(*) FROM pgreactions_unchanged; 188s - count 188s -------- 188s - 1000 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions_unchanged" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions_unchanged; 188s + ^ 188s SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions; 188s - sum 188s ------- 188s - 1898 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions; 188s + ^ 188s SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions_unchanged; 188s - sum 188s ------- 188s - 3517 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions_unchanged" does not exist 188s +LINE 1: SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions_unch... 188s + ^ 188s SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions; 188s - sum 188s ------- 188s - 1157 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions; 188s + ^ 188s SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions_unchanged; 188s - sum 188s ------- 188s - 1157 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions_unchanged" does not exist 188s +LINE 1: SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions_uncha... 188s + ^ 188s SELECT SUM(reaction_numagents(rxn)) FROM pgreactions; 188s - sum 188s ------- 188s - 2528 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT SUM(reaction_numagents(rxn)) FROM pgreactions; 188s + ^ 188s SELECT SUM(reaction_numagents(rxn)) FROM pgreactions_unchanged; 188s - sum 188s ------ 188s - 909 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions_unchanged" does not exist 188s +LINE 1: SELECT SUM(reaction_numagents(rxn)) FROM pgreactions_unchang... 188s + ^ 188s CREATE INDEX rxnidx ON pgreactions USING gist(rxn); 188s +ERROR: relation "pgreactions" does not exist 188s SET enable_indexscan=off; 188s SET enable_bitmapscan=off; 188s SET enable_seqscan=on; 188s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccncc1'; 188s - count 188s -------- 188s - 47 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccn... 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccccc1'; 188s - count 188s -------- 188s - 50 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccc... 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<@rxn; 188s - count 188s -------- 188s - 47 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<... 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<@rxn; 188s - count 188s -------- 188s - 50 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<... 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 188s - count 188s -------- 188s - 667 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 188s - count 188s -------- 188s - 83 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 188s - count 188s -------- 188s - 667 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 188s - count 188s -------- 188s - 83 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 188s - count 188s -------- 188s - 79 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 188s - count 188s -------- 188s - 650 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 188s - count 188s -------- 188s - 79 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 188s - count 188s -------- 188s - 650 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 188s + ^ 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=on; 188s SET enable_seqscan=off; 188s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccncc1'; 188s - count 188s -------- 188s - 47 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccn... 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccccc1'; 188s - count 188s -------- 188s - 50 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccc... 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<@rxn; 188s - count 188s -------- 188s - 47 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<... 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<@rxn; 188s - count 188s -------- 188s - 50 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<... 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 188s - count 188s -------- 188s - 667 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 188s - count 188s -------- 188s - 83 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 188s - count 188s -------- 188s - 667 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 188s - count 188s -------- 188s - 83 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 188s - count 188s -------- 188s - 79 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 188s - count 188s -------- 188s - 650 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 188s - count 188s -------- 188s - 79 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 188s - count 188s -------- 188s - 650 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>c1ccncc1'; 188s - count 188s -------- 188s - 47 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>c1ccn... 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>c1ccccc1'; 188s - count 188s -------- 188s - 50 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>c1ccc... 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'?>c1ccncc1'?... 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'?>c1ccccc1'?... 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>'; 188s - count 188s -------- 188s - 667 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>'; 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>'; 188s - count 188s -------- 188s - 83 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>'; 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'?>'?>'?>'?'>>c1ccncc1'; 188s - count 188s -------- 188s - 79 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'>>c1ccncc1'; 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE rxn?>'>>c1ccccc1'; 188s - count 188s -------- 188s - 650 188s -(1 row) 188s - 188s +ERROR: relation "pgreactions" does not exist 188s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'>>c1ccccc1'; 188s + ^ 188s SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'?>c1ccncc1'?>c1ccccc1'?>c1ccccc1'?>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1)); 188s - tanimoto_sml 188s -------------------- 188s - 0.636363636363636 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1)); 188s - tanimoto_sml 188s -------------------- 188s - 0.603448275862069 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ccccc1>>c1ccncc1',2)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ncccc1>>c1ncncc1',2)); 188s - tanimoto_sml 188s --------------- 188s - 0.2 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',2)); 188s - tanimoto_sml 188s --------------- 188s - 0.2 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ccccc1>>c1ccncc1',3)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ncccc1>>c1ncncc1',3)); 188s - tanimoto_sml 188s -------------------- 188s - 0.454545454545455 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',3)); 188s - tanimoto_sml 188s -------------------- 188s - 0.444933920704846 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>>c1ccncc1',1)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>>c1ncncc1',1)); 188s - tanimoto_sml 188s -------------------- 188s - 0.620689655172414 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',1)); 188s - tanimoto_sml 188s -------------------- 188s - 0.514285714285714 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>>c1ccncc1',2)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>>c1ncncc1',2)); 188s - tanimoto_sml 188s --------------- 188s - 0.4 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',2)); 188s - tanimoto_sml 188s --------------- 188s - 0.4 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>>c1ccncc1',3)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>>c1ncncc1',3)); 188s - tanimoto_sml 188s -------------------- 188s - 0.409090909090909 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',3)); 188s - tanimoto_sml 188s ------------------- 188s - 0.32258064516129 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>>c1ccncc1',4)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>>c1ncncc1',4)); 188s - tanimoto_sml 188s ------------------- 188s - 0.27710843373494 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',4)); 188s - tanimoto_sml 188s -------------------- 188s - 0.237113402061856 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5)); 188s - tanimoto_sml 188s -------------------- 188s - 0.793388429752066 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5)); 188s - tanimoto_sml 188s -------------------- 188s - 0.604938271604938 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SET rdkit.agent_FP_bit_ratio=0.5; 188s SET rdkit.difference_FP_weight_agents=-3; 188s SET rdkit.difference_FP_weight_nonagents=7; 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1)); 188s - tanimoto_sml 188s -------------------- 188s - 0.636363636363636 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1)); 188s - tanimoto_sml 188s -------------------- 188s - 0.515789473684211 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ccccc1>>c1ccncc1',2)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ncccc1>>c1ncncc1',2)); 188s - tanimoto_sml 188s --------------- 188s - 0.2 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',2)); 188s - tanimoto_sml 188s --------------- 188s - 0.2 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ccccc1>>c1ccncc1',3)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ncccc1>>c1ncncc1',3)); 188s - tanimoto_sml 188s -------------------- 188s - 0.454545454545455 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',3)); 188s - tanimoto_sml 188s -------------------- 188s - 0.403314917127072 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>>c1ccncc1',1)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>>c1ncncc1',1)); 188s - tanimoto_sml 188s -------------------- 188s - 0.620689655172414 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',1)); 188s - tanimoto_sml 188s -------------------- 188s - 0.514285714285714 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>>c1ccncc1',2)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>>c1ncncc1',2)); 188s - tanimoto_sml 188s --------------- 188s - 0.4 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',2)); 188s - tanimoto_sml 188s --------------- 188s - 0.4 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>>c1ccncc1',3)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>>c1ncncc1',3)); 188s - tanimoto_sml 188s -------------------- 188s - 0.428571428571429 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',3)); 188s - tanimoto_sml 188s -------------------- 188s - 0.344827586206897 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>>c1ccncc1',4)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>>c1ncncc1',4)); 188s - tanimoto_sml 188s -------------------- 188s - 0.285714285714286 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',4)); 188s - tanimoto_sml 188s -------------------- 188s - 0.244897959183673 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5)); 188s - tanimoto_sml 188s --------------- 188s - 0.8 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5)); 188s - tanimoto_sml 188s -------------------- 188s - 0.608695652173913 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SET rdkit.ignore_reaction_agents=true; 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1)); 188s - tanimoto_sml 188s -------------------- 188s - 0.636363636363636 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1)); 188s - tanimoto_sml 188s -------------------- 188s - 0.636363636363636 188s -(1 row) 188s - 188s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5)); 188s - tanimoto_sml 188s --------------- 188s - 0.8 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5)); 188s - tanimoto_sml 188s --------------- 188s - 1 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5)); 188s - tanimoto_sml 188s --------------- 188s - 0.8 188s -(1 row) 188s - 188s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 188s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s SELECT substring(reaction_to_svg('[C:1][O:2].[C:3][C:4]>>[C:1][O:2][C:3][C:4]'::reaction)::text,1,120) svg; 188s - svg 188s ---------------------------------------------- 188s - + 188s - >[C:1][O:2][C:3][C:4]'::reaction):... 188s + ^ 188s SELECT substring(reaction_to_svg('[C:1][O:2].[C:3][C:4]>>[C:1][O:2][C:3][C:4]'::reaction, true)::text,1,120) svg; 188s - svg 188s ---------------------------------------------- 188s - + 188s - >[C:1][O:2][C:3][C:4]'::reaction, ... 188s + ^ 188s SET enable_indexscan=on; 188s SET enable_bitmapscan=on; 188s SET enable_seqscan=on; 188s DROP INDEX rxnidx; 188s +ERROR: index "rxnidx" does not exist 188s diff -U3 /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/fmcs.out /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/fmcs.out 188s --- /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/fmcs.out 2023-12-05 19:34:32.000000000 +0000 188s +++ /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/fmcs.out 2024-11-23 23:14:48.421322569 +0000 188s @@ -1,23 +1,25 @@ 188s -- github #3687 : crash on bogus fmcs input 188s select fmcs(m::text) from pgmol where m@>'c1ncccc1'; 188s - fmcs 188s ----------------------------------------------- 188s - [#6]1:,-[#7]:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-1 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: select fmcs(m::text) from pgmol where m@>'c1ncccc1'; 188s + ^ 188s select fmcs(m) from pgmol where m@>'c1ncccc1'; 188s - fmcs 188s ----------------------------------------------- 188s - [#6]1:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-[#7]:,-1 188s -(1 row) 188s - 188s +ERROR: relation "pgmol" does not exist 188s +LINE 1: select fmcs(m) from pgmol where m@>'c1ncccc1'; 188s + ^ 188s -- github #3687 : crash on bogus fmcs input 188s select fmcs('q'); 188s -ERROR: findMCS: could not create molecule from SMILES 'q' 188s -CONTEXT: SQL function "fmcs_smiles" statement 1 188s +ERROR: function fmcs(unknown) does not exist 188s +LINE 1: select fmcs('q'); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s select fmcs('p'); 188s -ERROR: findMCS: could not create molecule from SMILES 'p' 188s -CONTEXT: SQL function "fmcs_smiles" statement 1 188s +ERROR: function fmcs(unknown) does not exist 188s +LINE 1: select fmcs('p'); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s select fmcs('C1CC'); 188s -ERROR: findMCS: could not create molecule from SMILES 'C1CC' 188s -CONTEXT: SQL function "fmcs_smiles" statement 1 188s +ERROR: function fmcs(unknown) does not exist 188s +LINE 1: select fmcs('C1CC'); 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s diff -U3 /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/query.out /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/query.out 188s --- /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/query.out 2023-12-05 19:34:32.000000000 +0000 188s +++ /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/query.out 2024-11-23 23:14:48.445322569 +0000 188s @@ -16,11 +16,10 @@ 188s M V30 END SGROUP 188s M V30 END CTAB 188s M END'), '{"setGenericQueryFromProperties": true, "adjustDegree":false}') <<@ 'c1c(OF)cccc1'; 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: function mol_from_ctab(unknown) does not exist 188s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s select mol_adjust_query_properties(mol_from_ctab('alkquery.mol 188s Generated by WebMolKit 188s 188s @@ -39,11 +38,10 @@ 188s M V30 END SGROUP 188s M V30 END CTAB 188s M END'), '{"setGenericQueryFromProperties": false, "adjustDegree":false}') <@ 'c1c(OF)cccc1'; 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: function mol_from_ctab(unknown) does not exist 188s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s select mol_adjust_query_properties(mol_from_ctab('alkquery.mol 188s Generated by WebMolKit 188s 188s @@ -62,11 +60,10 @@ 188s M V30 END SGROUP 188s M V30 END CTAB 188s M END'), '{"setGenericQueryFromProperties": true, "adjustDegree":false}') <<@ 'c1c(OF)cccc1'; 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: function mol_from_ctab(unknown) does not exist 188s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s select mol_adjust_query_properties(mol_from_ctab('alkquery.mol 188s Generated by WebMolKit 188s 188s @@ -85,8 +82,7 @@ 188s M V30 END SGROUP 188s M V30 END CTAB 188s M END'), '{"setGenericQueryFromProperties": false, "adjustDegree":false}') <@ 'c1c(OF)cccc1'; 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: function mol_from_ctab(unknown) does not exist 188s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 188s + ^ 188s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 188s diff -U3 /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/xqm.out /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/xqm.out 188s --- /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/expected/xqm.out 2023-12-05 19:34:32.000000000 +0000 188s +++ /tmp/autopkgtest.ZWuZ9y/build.LzL/src/Code/PgSQL/rdkit/results/xqm.out 2024-11-23 23:14:48.473322569 +0000 188s @@ -1,432 +1,150 @@ 188s -- parsing and conversion to text 188s select mol_to_xqmol('Cc1n[nH]c(F)c1'::mol); 188s - mol_to_xqmol 188s ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 188s - { + 188s - "xqm_type": "3", + 188s - "tautomers": [ + 188s - { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMGQCgAAAADBAdAKAAAAAMDB2A4AAAAAwEDBkAoAAAAAwQJACAAAAABBkBoAAAAAwMBCwABAAECaAwCA2gMAwRoDAQFAAQGaAwGAWgMFAEAAAAFAQIDBAYXBAAAAAAAAAAW", + 188s - "smiles": "Cc1cc(F)[nH]n1" + 188s - }, + 188s - { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMGQCgAAAADBAdAOAAAAAMBAwdgKAAAAAMDBkAoAAAAAwQJACAAAAABBkBoAAAAAwMBCwABAAECaAwCA2gMAwRoDAQFAAQGaAwGAWgMFAEAAAAFAQIDBAYXBAAAAAAAAAAW", + 188s - "smiles": "Cc1cc(F)n[nH]1" + 188s - } + 188s - ], + 188s - "template": { + 188s - "pkl": "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",+ 188s - "smarts": "[#6]-[#6]1-,=,:[#7]:[#7]-,=,:[#6](-[#9])-,=,:[#6]-,=,:1" + 188s - }, + 188s - "modifiedAtoms": [ + 188s - "2", + 188s - "3" + 188s - ], + 188s - "modifiedBonds": [ + 188s - "1", + 188s - "3", + 188s - "5", + 188s - "6" + 188s - ] + 188s - } + 188s - 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select mol_to_xqmol('Cc1n[nH]c(F)c1'::mol); 188s + ^ 188s select mol_to_xqmol('COC |LN:1:1.3|'::mol); 188s - mol_to_xqmol 188s --------------------------------------------------------------------------------------------------------------------------------------------------------- 188s - { + 188s - "xqm_type": "2", + 188s - "mols": [ + 188s - { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAADAAAAAgAAAIABBgBoAAAAAAEDCAAoAAAAAAIGAGgAAAAAAQMLAAEAAQIAFwQAAAAAAAAAFg==", + 188s - "smiles": "COC" + 188s - }, + 188s - { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAEAAAAAwAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAgYAaAAAAAABAwsAAQABAgACAwAXBAAAAAAAAAAW", + 188s - "smiles": "COOC" + 188s - }, + 188s - { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAFAAAABAAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAggAKAAAAAACBgBoAAAAAAEDCwABAAECAAIDAAMEABcEAAAAAAAAABY=",+ 188s - "smiles": "COOOC" + 188s - } + 188s - ] + 188s - } + 188s - 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select mol_to_xqmol('COC |LN:1:1.3|'::mol); 188s + ^ 188s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 188s - mol_to_xqmol 188s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 188s - { + 188s - "xqm_type": "4", + 188s - "num_entries": "3", + 188s - "tautomerQueries": [ + 188s - { + 188s - "tautomers": [ + 188s - { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBoAAAAAAEDCAAoAAAAAAIGQCgAAAAABAdAKAAAAAMDBkBoAAAAAwMBB0A4AAAAAwEDBkBoAAAAAwMBCwABAAECAAIDSAwEAkgMAwVIDAYESAwFBkgMFAEAAAAFAgMFBgQXBAAAAAAAAAAW", + 188s - "smiles": "COc1cc[nH]n1" + 188s - }, + 188s - { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0A4AAAAAwEDBkBoAAAAAwMBB2AoAAAAAwMGQGgAAAADAwELAAEAAQIgAgNoDAQCaAwDBWgMBgRoDAUGaAwUAQAAAAUCAwUGBBcEAAAAAAAAABY=", + 188s - "smiles": "COc1ccn[nH]1" + 188s - } + 188s - ], + 188s - "template": { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBoAAAAAAEDCAAoAAAAAAIGQCgAAAAABAcQKAAAAAACGQ0AAABBdG9tQXRvbWljTnVtIRoHAAAAAAAAABwAKwZAaAAAAAMDAQcQKAAAAAACGQ0AAABBdG9tQXRvbWljTnVtIRoHAAAAAAAAABwAKwZAaAAAAAMDAQsAAQABAgACAxgAGRwAAABTaW5nbGVPckRvdWJsZU9yQXJvbWF0aWNCb25kIRoBAAAAAAAAABwAKwQCGAAZHAAAAFNpbmdsZU9yRG91YmxlT3JBcm9tYXRpY0JvbmQhGgEAAAAAAAAAHAArAwVIDAYEGAAZHAAAAFNpbmdsZU9yRG91YmxlT3JBcm9tYXRpY0JvbmQhGgEAAAAAAAAAHAArBQYYABkcAAAAU2luZ2xlT3JEb3VibGVPckFyb21hdGljQm9uZCEaAQAAAAAAAAAcACsXBAAAAAAAAAAW", + 188s - "smarts": "[#6]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 188s - }, + 188s - "modifiedAtoms": [ + 188s - "3", + 188s - "5" + 188s - ], + 188s - "modifiedBonds": [ + 188s - "2", + 188s - "3", + 188s - "5", + 188s - "6" + 188s - ] + 188s - }, + 188s - { + 188s - "tautomers": [ + 188s - { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAIAAAACAAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAgZAKAAAAAAEB0AoAAAAAwMGQGgAAAADAwEHQDgAAAADAQMGQGgAAAADAwELAAEAAQIAAgMAAwRIDAUDSAwEBkgMBwVIDAYHSAwUAQAAAAUDBAYHBRcEAAAAAAAAABY=", + 188s - "smiles": "COOc1cc[nH]n1" + 188s - }, + 188s - { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAIAAAACAAAAIABBgBgAAAAAQMIACAAAAACCAAoAAAAAwIGQCgAAAADBAdAOAAAAAMBAwZAaAAAAAMDAQdgKAAAAAMDBkBoAAAAAwMBCwABAAECAAIDIAMEaAwFA2gMBAZoDAcFaAwGB2gMFAEAAAAFAwQGBwUXBAAAAAAAAAAW", + 188s - "smiles": "COOc1ccn[nH]1" + 188s - } + 188s - ], + 188s - "template": { + 188s - "pkl": "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", + 188s - "smarts": "[#6]-[#8]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 188s - }, + 188s - "modifiedAtoms": [ + 188s - "4", + 188s - "6" + 188s - ], + 188s - "modifiedBonds": [ + 188s - "3", + 188s - "4", + 188s - "6", + 188s - "7" + 188s - ] + 188s - }, + 188s - { + 188s - "tautomers": [ + 188s - { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAJAAAACQAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAggAKAAAAAACBkAoAAAAAAQHQCgAAAADAwZAaAAAAAMDAQdAOAAAAAMBAwZAaAAAAAMDAQsAAQABAgACAwADBAAEBUgMBgRIDAUHSAwIBkgMBwhIDBQBAAAABQQFBwgGFwQAAAAAAAAAFg==", + 188s - "smiles": "COOOc1cc[nH]n1" + 188s - }, + 188s - { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAJAAAACQAAAIABBgBgAAAAAQMIACAAAAACCAAgAAAAAggAKAAAAAMCBkAoAAAAAwQHQDgAAAADAQMGQGgAAAADAwEHYCgAAAADAwZAaAAAAAMDAQsAAQABAgACAwADBCAEBWgMBgRoDAUHaAwIBmgMBwhoDBQBAAAABQQFBwgGFwQAAAAAAAAAFg==", + 188s - "smiles": "COOOc1ccn[nH]1" + 188s - } + 188s - ], + 188s - "template": { + 188s - "pkl": "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",+ 188s - "smarts": "[#6]-[#8]-[#8]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 188s - }, + 188s - "modifiedAtoms": [ + 188s - "5", + 188s - "7" + 188s - ], + 188s - "modifiedBonds": [ + 188s - "4", + 188s - "5", + 188s - "7", + 188s - "8" + 188s - ] + 188s - } + 188s - ] + 188s - } + 188s - 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 188s + ^ 188s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false); 188s - mol_to_xqmol 188s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 188s - { + 188s - "xqm_type": "3", + 188s - "tautomers": [ + 188s - { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0AoAAAAAwMHQDgAAAADAQMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 188s - "smiles": "COc1cc[nH]n1 |LN:1:1.3|" + 188s - }, + 188s - { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0A4AAAAAwEDB2AoAAAAAwMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 188s - "smiles": "COc1ccn[nH]1 |LN:1:1.3|" + 188s - } + 188s - ], + 188s - "template": { + 188s - "pkl": "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",+ 188s - "smarts": "[#6]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1 |LN:1:1.3|" + 188s - }, + 188s - "modifiedAtoms": [ + 188s - "3", + 188s - "4" + 188s - ], + 188s - "modifiedBonds": [ + 188s - "2", + 188s - "4", + 188s - "5", + 188s - "6" + 188s - ] + 188s - } + 188s - 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false); 188s + ^ 188s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, true, false); 188s - mol_to_xqmol 188s --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 188s - { + 188s - "xqm_type": "2", + 188s - "mols": [ + 188s - { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBoAAAAAAEDCAAoAAAAAAIGQCgAAAAABAdAKAAAAAMDBkBoAAAAAwMBB0A4AAAAAwEDBkBoAAAAAwMBCwABAAECAAIDSAwEAkgMAwVIDAYESAwFBkgMFwQAAAAAAAAAFg==", + 188s - "smiles": "COc1cc[nH]n1" + 188s - }, + 188s - { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAIAAAACAAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAgZAKAAAAAAEB0AoAAAAAwMGQGgAAAADAwEHQDgAAAADAQMGQGgAAAADAwELAAEAAQIAAgMAAwRIDAUDSAwEBkgMBwVIDAYHSAwXBAAAAAAAAAAW", + 188s - "smiles": "COOc1cc[nH]n1" + 188s - }, + 188s - { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAJAAAACQAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAggAKAAAAAACBkAoAAAAAAQHQCgAAAADAwZAaAAAAAMDAQdAOAAAAAMBAwZAaAAAAAMDAQsAAQABAgACAwADBAAEBUgMBgRIDAUHSAwIBkgMBwhIDBcEAAAAAAAAABY=",+ 188s - "smiles": "COOOc1cc[nH]n1" + 188s - } + 188s - ] + 188s - } + 188s - 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, true, fal... 188s + ^ 188s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, false); 188s - mol_to_xqmol 188s ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 188s - { + 188s - "xqm_type": "1", + 188s - "mol": { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0AoAAAAAwMHQDgAAAADAQMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=",+ 188s - "smiles": "COc1cc[nH]n1" + 188s - } + 188s - } + 188s - 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, fa... 188s + ^ 188s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, false, true); 188s - mol_to_xqmol 188s ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 188s - { + 188s - "xqm_type": "1", + 188s - "mol": { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZQKAAAAAMEGQcAAABBdG9tQW5kHhwCDQAAAEF0b21BdG9taWNOdW0hGgYAAAAAAAAAHAASAAAAQXRvbUV4cGxpY2l0RGVncmVlIRoDAAAAAAAAABwAKwdQKAAAAAMDGQcAAABBdG9tQW5kHhwCDQAAAEF0b21BdG9taWNOdW0hGgcAAAAAAAAAHAASAAAAQXRvbUV4cGxpY2l0RGVncmVlIRoCAAAAAAAAABwAKwdQOAAAAAMBAxkHAAAAQXRvbUFuZB4cAg0AAABBdG9tQXRvbWljTnVtIRoHAAAAAAAAABwAEgAAAEF0b21FeHBsaWNpdERlZ3JlZSEaAgAAAAAAAAAcACsGUGgAAAADAwEZBwAAAEF0b21BbmQeHAINAAAAQXRdpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 188s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 188s vbUF0b21pY051bSEaBgAAAAAAAAAcABIAAABBdG9tRXhwbGljaXREZWdyZWUhGgIAAAAAAAAAHAArBlBoAAAAAwMBGQcAAABBdG9tQW5kHhwCDQAAAEF0b21BdG9taWNOdW0hGgYAAAAAAAAAHAASAAAAQXRvbUV4cGxpY2l0RGVncmVlIRoCAAAAAAAAABwAKwsAAQABAiACA2gMAwRoDAQFaAwFBmgMBgJoDBQBAAAABQIDBAUGFwQAAAAAAAAAFg==",+ 188s - "smarts": "[#6]-[#8]-[#6&D3]1:[#7&D2]:[#7&D2]:[#6&D2]:[#6&D2]:1" + 188s - } + 188s - } + 188s - 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, fa... 188s + ^ 188s -- substructure searching 188s select 'Cc1[nH]nc(F)c1'::mol @> mol_to_xqmol('Cc1n[nH]c(F)c1'::mol); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'Cc1[nH]nc(F)c1'::mol @> mol_to_xqmol('Cc1n[nH]c(F)c1... 188s + ^ 188s select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH]c(F)c1'::mol)); 188s - substruct 188s ------------ 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH... 188s + ^ 188s select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH]c(F)n1'::mol)); 188s - substruct 188s ------------ 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH... 188s + ^ 188s select substruct('COC'::mol,'COC |LN:1:1.3|'::mol); 188s - substruct 188s ------------ 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select substruct('COC'::mol,'COC |LN:1:1.3|'::mol); 188s + ^ 188s select substruct('COC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 188s - substruct 188s ------------ 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select substruct('COC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::m... 188s + ^ 188s select substruct('COOC'::mol,'COC |LN:1:1.3|'::mol); 188s - substruct 188s ------------ 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select substruct('COOC'::mol,'COC |LN:1:1.3|'::mol); 188s + ^ 188s select substruct('COOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 188s - substruct 188s ------------ 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select substruct('COOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::... 188s + ^ 188s select substruct('COOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 188s - substruct 188s ------------ 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select substruct('COOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|':... 188s + ^ 188s select substruct('COOOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 188s - substruct 188s ------------ 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select substruct('COOOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'... 188s + ^ 188s select 'COc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...'COc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 188s + ^ 188s select 'COc1[n][nH]cc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...Oc1[n][nH]cc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 188s + ^ 188s select 'COOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...COOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 188s + ^ 188s select 'COOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...OOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 188s + ^ 188s select 'COOOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...OOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 188s + ^ 188s -- edge cases and error handling 188s select mol_to_xqmol('C1'::mol); 188s -ERROR: could not create molecule from SMILES 'C1' 188s +ERROR: type "mol" does not exist 188s LINE 1: select mol_to_xqmol('C1'::mol); 188s - ^ 188s + ^ 188s select mol_to_xqmol('c1cc1'::mol); 188s -ERROR: MolToXQMol: Can't kekulize mol. Unkekulized atoms: 0 1 2 188s +ERROR: type "mol" does not exist 188s +LINE 1: select mol_to_xqmol('c1cc1'::mol); 188s + ^ 188s select mol_to_xqmol('COC1=NNC=C1'::mol); 188s - mol_to_xqmol 188s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 188s - { + 188s - "xqm_type": "3", + 188s - "tautomers": [ + 188s - { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0AoAAAAAwMHQDgAAAADAQMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 188s - "smiles": "COc1cc[nH]n1" + 188s - }, + 188s - { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0A4AAAAAwEDB2AoAAAAAwMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 188s - "smiles": "COc1ccn[nH]1" + 188s - } + 188s - ], + 188s - "template": { + 188s - "pkl": "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",+ 188s - "smarts": "[#6]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 188s - }, + 188s - "modifiedAtoms": [ + 188s - "3", + 188s - "4" + 188s - ], + 188s - "modifiedBonds": [ + 188s - "2", + 188s - "4", + 188s - "5", + 188s - "6" + 188s - ] + 188s - } + 188s - 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select mol_to_xqmol('COC1=NNC=C1'::mol); 188s + ^ 188s select 'CCOC1=NNC=C1'::mol@>mol_to_xqmol('COC1=NNC=C1'::mol); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'CCOC1=NNC=C1'::mol@>mol_to_xqmol('COC1=NNC=C1'::mol)... 188s + ^ 188s select mol_to_xqmol('CCCC'::mol); 188s - mol_to_xqmol 188s ----------------------------------------------------------------------------------------------------------------------------------------- 188s - { + 188s - "xqm_type": "1", + 188s - "mol": { + 188s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAEAAAAAwAAAIABBgBgAAAAAQMGAGAAAAACAgYAYAAAAAICBgBgAAAAAQMLAAEAAQIAAgMAFAAAAAAXBAAAAAAAAAAW",+ 188s - "smiles": "CCCC" + 188s - } + 188s - } + 188s - 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select mol_to_xqmol('CCCC'::mol); 188s + ^ 188s select 'CCCCOC'::mol@>mol_to_xqmol('CCCC'::mol); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'CCCCOC'::mol@>mol_to_xqmol('CCCC'::mol); 188s + ^ 188s -- interaction with the generic groups 188s select 'COC1=NNC(CC)=C1'::mol @>> mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 188s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'COC1=NNC(CC)=C1'::mol @>> mol_adjust_query_propertie... 188s + ^ 188s select 'COC1=NNC(C=C)=C1'::mol @>> mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 188s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'COC1=NNC(C=C)=C1'::mol @>> mol_adjust_query_properti... 188s + ^ 188s select 'COC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 188s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'COC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_qu... 188s + ^ 188s select 'COC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 188s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'COC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_q... 188s + ^ 188s select 'COOC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 188s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'COOC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_q... 188s + ^ 188s select 'COOC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 188s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'COOC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_... 188s + ^ 188s -- problems we've encountered 188s select 'CCOC(=O)c1cc2n(n1)C(C(=O)O)Nc1cc(Cl)ccc1-2'::mol @> mol_to_xqmol('COCc1n[nH]c(C)c1 |LN:1:1.3|'::mol); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: ...ect 'CCOC(=O)c1cc2n(n1)C(C(=O)O)Nc1cc(Cl)ccc1-2'::mol @> mol... 188s + ^ 188s -- link nodes and variable attachment points 188s select 'Cc1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 188s Mrv2305 09052314502D 188s @@ -466,11 +184,9 @@ 188s M V30 END BOND 188s M V30 END CTAB 188s M END')); 188s - ?column? 188s ----------- 188s - t 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'Cc1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_... 188s + ^ 188s select 'c1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 188s Mrv2305 09052314502D 188s 188s @@ -509,8 +225,6 @@ 188s M V30 END BOND 188s M V30 END CTAB 188s M END')); 188s - ?column? 188s ----------- 188s - f 188s -(1 row) 188s - 188s +ERROR: type "mol" does not exist 188s +LINE 1: select 'c1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_c... 188s + ^ 188s ### End 17 installcheck (FAILED with exit code 1) ### 189s autopkgtest [23:14:49]: test installcheck: -----------------------] 189s installcheck FAIL non-zero exit status 1 189s autopkgtest [23:14:49]: test installcheck: - - - - - - - - - - results - - - - - - - - - - 190s autopkgtest [23:14:50]: @@@@@@@@@@@@@@@@@@@@ summary 190s installcheck FAIL non-zero exit status 1 194s virt: nova [W] Using flock in prodstack6-ppc64el 194s virt: Creating nova instance adt-plucky-ppc64el-rdkit-20241123-231140-juju-7f2275-prod-proposed-migration-environment-2-1d1ed854-5b3f-41e9-a3d0-c18f300b3eed from image adt/ubuntu-plucky-ppc64el-server-20241119.img (UUID dcc6a44c-21fb-45bb-821a-d64a8784c175)...