0s autopkgtest [20:49:28]: starting date and time: 2024-11-23 20:49:28+0000 0s autopkgtest [20:49:28]: git checkout: 6f3be7a8 Fix armhf LXD image generation for plucky 0s autopkgtest [20:49:28]: host juju-7f2275-prod-proposed-migration-environment-20; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.mk64fa4n/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 builder-cpu2-ram4-disk20 --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-20@bos03-30.secgroup --name adt-plucky-amd64-rdkit-20241123-204928-juju-7f2275-prod-proposed-migration-environment-20-e20fbc8f-4100-4058-9964-e7da3cba8237 --image adt/ubuntu-plucky-amd64-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-20 --net-id=net_prod-proposed-migration-amd64 -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/ 340s autopkgtest [20:55:08]: testbed dpkg architecture: amd64 340s autopkgtest [20:55:08]: testbed apt version: 2.9.8 340s autopkgtest [20:55:08]: @@@@@@@@@@@@@@@@@@@@ test bed setup 341s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [73.9 kB] 341s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [9704 B] 341s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [925 kB] 342s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [53.2 kB] 342s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [13.6 kB] 342s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 Packages [89.4 kB] 342s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/main i386 Packages [41.5 kB] 342s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/restricted i386 Packages [2408 B] 342s Get:9 http://ftpmaster.internal/ubuntu plucky-proposed/restricted amd64 Packages [40.1 kB] 342s Get:10 http://ftpmaster.internal/ubuntu plucky-proposed/universe i386 Packages [290 kB] 342s Get:11 http://ftpmaster.internal/ubuntu plucky-proposed/universe amd64 Packages [800 kB] 342s Get:12 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse i386 Packages [5528 B] 342s Get:13 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse amd64 Packages [20.0 kB] 342s Fetched 2364 kB in 1s (2969 kB/s) 342s Reading package lists... 344s Reading package lists... 344s Building dependency tree... 344s Reading state information... 344s Calculating upgrade... 344s The following package was automatically installed and is no longer required: 344s libsgutils2-1.46-2 344s Use 'sudo apt autoremove' to remove it. 344s The following NEW packages will be installed: 344s libsgutils2-1.48 344s The following packages will be upgraded: 344s amd64-microcode bash bpftrace curl debconf debconf-i18n distro-info 344s dracut-install fwupd-signed gir1.2-girepository-2.0 gir1.2-glib-2.0 hostname 344s intel-microcode libaudit-common libaudit1 libcurl3t64-gnutls libcurl4t64 344s libgirepository-1.0-1 libglib2.0-0t64 libglib2.0-data libpam-modules 344s libpam-modules-bin libpam-runtime libpam0g libplymouth5 libselinux1 344s libsemanage-common libsemanage2 linux-base lxd-installer openssh-client 344s openssh-server openssh-sftp-server pinentry-curses plymouth 344s plymouth-theme-ubuntu-text python3-blinker python3-dbus python3-debconf 344s python3-gi python3-jsonschema-specifications python3-rpds-py python3-yaml 344s sg3-utils sg3-utils-udev vim-common vim-tiny xxd 345s 48 upgraded, 1 newly installed, 0 to remove and 0 not upgraded. 345s Need to get 19.9 MB of archives. 345s After this operation, 4454 kB of additional disk space will be used. 345s Get:1 http://ftpmaster.internal/ubuntu plucky/main amd64 bash amd64 5.2.32-1ubuntu2 [918 kB] 345s Get:2 http://ftpmaster.internal/ubuntu plucky/main amd64 hostname amd64 3.25 [11.1 kB] 345s Get:3 http://ftpmaster.internal/ubuntu plucky/main amd64 libaudit-common all 1:4.0.2-2ubuntu1 [6578 B] 345s Get:4 http://ftpmaster.internal/ubuntu plucky/main amd64 libaudit1 amd64 1:4.0.2-2ubuntu1 [53.9 kB] 345s Get:5 http://ftpmaster.internal/ubuntu plucky/main amd64 debconf-i18n all 1.5.87ubuntu1 [204 kB] 345s Get:6 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-debconf all 1.5.87ubuntu1 [4156 B] 345s Get:7 http://ftpmaster.internal/ubuntu plucky/main amd64 debconf all 1.5.87ubuntu1 [124 kB] 345s Get:8 http://ftpmaster.internal/ubuntu plucky/main amd64 libpam0g amd64 1.5.3-7ubuntu4 [69.6 kB] 345s Get:9 http://ftpmaster.internal/ubuntu plucky/main amd64 libselinux1 amd64 3.7-3ubuntu1 [86.9 kB] 345s Get:10 http://ftpmaster.internal/ubuntu plucky/main amd64 libpam-modules-bin amd64 1.5.3-7ubuntu4 [53.7 kB] 345s Get:11 http://ftpmaster.internal/ubuntu plucky/main amd64 libpam-modules amd64 1.5.3-7ubuntu4 [294 kB] 345s Get:12 http://ftpmaster.internal/ubuntu plucky/main amd64 openssh-sftp-server amd64 1:9.9p1-3ubuntu2 [41.2 kB] 345s Get:13 http://ftpmaster.internal/ubuntu plucky/main amd64 openssh-server amd64 1:9.9p1-3ubuntu2 [625 kB] 345s Get:14 http://ftpmaster.internal/ubuntu plucky/main amd64 openssh-client amd64 1:9.9p1-3ubuntu2 [1080 kB] 345s Get:15 http://ftpmaster.internal/ubuntu plucky/main amd64 libpam-runtime all 1.5.3-7ubuntu4 [40.8 kB] 345s Get:16 http://ftpmaster.internal/ubuntu plucky/main amd64 libsemanage-common all 3.7-2build1 [7186 B] 345s Get:17 http://ftpmaster.internal/ubuntu plucky/main amd64 libsemanage2 amd64 3.7-2build1 [105 kB] 345s Get:18 http://ftpmaster.internal/ubuntu plucky/main amd64 distro-info amd64 1.12 [20.0 kB] 345s Get:19 http://ftpmaster.internal/ubuntu plucky/main amd64 gir1.2-girepository-2.0 amd64 1.82.0-2 [25.3 kB] 345s Get:20 http://ftpmaster.internal/ubuntu plucky/main amd64 gir1.2-glib-2.0 amd64 2.82.2-3 [182 kB] 345s Get:21 http://ftpmaster.internal/ubuntu plucky/main amd64 libglib2.0-0t64 amd64 2.82.2-3 [1655 kB] 345s Get:22 http://ftpmaster.internal/ubuntu plucky/main amd64 libgirepository-1.0-1 amd64 1.82.0-2 [88.7 kB] 345s Get:23 http://ftpmaster.internal/ubuntu plucky/main amd64 libglib2.0-data all 2.82.2-3 [51.7 kB] 345s Get:24 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-dbus amd64 1.3.2-5build4 [110 kB] 345s Get:25 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-gi amd64 3.50.0-3build1 [293 kB] 345s Get:26 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-yaml amd64 6.0.2-1build1 [187 kB] 345s Get:27 http://ftpmaster.internal/ubuntu plucky/main amd64 vim-tiny amd64 2:9.1.0861-1ubuntu1 [1037 kB] 345s Get:28 http://ftpmaster.internal/ubuntu plucky/main amd64 vim-common all 2:9.1.0861-1ubuntu1 [395 kB] 345s Get:29 http://ftpmaster.internal/ubuntu plucky/main amd64 xxd amd64 2:9.1.0861-1ubuntu1 [67.8 kB] 345s Get:30 http://ftpmaster.internal/ubuntu plucky/main amd64 libplymouth5 amd64 24.004.60-2ubuntu3 [145 kB] 346s Get:31 http://ftpmaster.internal/ubuntu plucky/main amd64 plymouth-theme-ubuntu-text amd64 24.004.60-2ubuntu3 [10.3 kB] 346s Get:32 http://ftpmaster.internal/ubuntu plucky/main amd64 plymouth amd64 24.004.60-2ubuntu3 [140 kB] 346s Get:33 http://ftpmaster.internal/ubuntu plucky/main amd64 bpftrace amd64 0.21.2-2ubuntu3 [1787 kB] 346s Get:34 http://ftpmaster.internal/ubuntu plucky/main amd64 curl amd64 8.9.1-2ubuntu3 [243 kB] 346s Get:35 http://ftpmaster.internal/ubuntu plucky/main amd64 libcurl4t64 amd64 8.9.1-2ubuntu3 [420 kB] 346s Get:36 http://ftpmaster.internal/ubuntu plucky/main amd64 dracut-install amd64 105-2ubuntu2 [35.9 kB] 346s Get:37 http://ftpmaster.internal/ubuntu plucky/main amd64 fwupd-signed amd64 1.55+1.7-1 [30.6 kB] 346s Get:38 http://ftpmaster.internal/ubuntu plucky/main amd64 libcurl3t64-gnutls amd64 8.9.1-2ubuntu3 [412 kB] 346s Get:39 http://ftpmaster.internal/ubuntu plucky/main amd64 libsgutils2-1.48 amd64 1.48-0ubuntu1 [124 kB] 346s Get:40 http://ftpmaster.internal/ubuntu plucky/main amd64 linux-base all 4.10.1ubuntu1 [34.8 kB] 346s Get:41 http://ftpmaster.internal/ubuntu plucky/main amd64 lxd-installer all 10 [5264 B] 346s Get:42 http://ftpmaster.internal/ubuntu plucky/main amd64 pinentry-curses amd64 1.3.1-0ubuntu2 [41.6 kB] 346s Get:43 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-blinker all 1.9.0-1 [10.7 kB] 346s Get:44 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-rpds-py amd64 0.21.0-2ubuntu1 [323 kB] 346s Get:45 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-jsonschema-specifications all 2023.12.1-2 [9116 B] 346s Get:46 http://ftpmaster.internal/ubuntu plucky/main amd64 sg3-utils amd64 1.48-0ubuntu1 [1042 kB] 346s Get:47 http://ftpmaster.internal/ubuntu plucky/main amd64 sg3-utils-udev all 1.48-0ubuntu1 [6608 B] 346s Get:48 http://ftpmaster.internal/ubuntu plucky/main amd64 amd64-microcode amd64 3.20240820.1ubuntu1 [187 kB] 346s Get:49 http://ftpmaster.internal/ubuntu plucky/main amd64 intel-microcode amd64 3.20241112.1ubuntu2 [7055 kB] 346s Preconfiguring packages ... 346s Fetched 19.9 MB in 2s (11.4 MB/s) 347s (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 ... 75620 files and directories currently installed.) 347s Preparing to unpack .../bash_5.2.32-1ubuntu2_amd64.deb ... 347s Unpacking bash (5.2.32-1ubuntu2) over (5.2.32-1ubuntu1) ... 347s Setting up bash (5.2.32-1ubuntu2) ... 347s 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 347s (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 ... 75620 files and directories currently installed.) 347s Preparing to unpack .../hostname_3.25_amd64.deb ... 347s Unpacking hostname (3.25) over (3.23+nmu2ubuntu2) ... 347s Setting up hostname (3.25) ... 347s (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 ... 75620 files and directories currently installed.) 347s Preparing to unpack .../libaudit-common_1%3a4.0.2-2ubuntu1_all.deb ... 347s Unpacking libaudit-common (1:4.0.2-2ubuntu1) over (1:4.0.1-1ubuntu2) ... 347s Setting up libaudit-common (1:4.0.2-2ubuntu1) ... 347s (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 ... 75620 files and directories currently installed.) 347s Preparing to unpack .../libaudit1_1%3a4.0.2-2ubuntu1_amd64.deb ... 347s Unpacking libaudit1:amd64 (1:4.0.2-2ubuntu1) over (1:4.0.1-1ubuntu2) ... 347s Setting up libaudit1:amd64 (1:4.0.2-2ubuntu1) ... 347s (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 ... 75620 files and directories currently installed.) 347s Preparing to unpack .../debconf-i18n_1.5.87ubuntu1_all.deb ... 347s Unpacking debconf-i18n (1.5.87ubuntu1) over (1.5.86ubuntu1) ... 347s Preparing to unpack .../python3-debconf_1.5.87ubuntu1_all.deb ... 347s Unpacking python3-debconf (1.5.87ubuntu1) over (1.5.86ubuntu1) ... 347s Preparing to unpack .../debconf_1.5.87ubuntu1_all.deb ... 347s Unpacking debconf (1.5.87ubuntu1) over (1.5.86ubuntu1) ... 347s Setting up debconf (1.5.87ubuntu1) ... 347s (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 ... 75620 files and directories currently installed.) 347s Preparing to unpack .../libpam0g_1.5.3-7ubuntu4_amd64.deb ... 347s Unpacking libpam0g:amd64 (1.5.3-7ubuntu4) over (1.5.3-7ubuntu2) ... 347s Setting up libpam0g:amd64 (1.5.3-7ubuntu4) ... 348s (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 ... 75620 files and directories currently installed.) 348s Preparing to unpack .../libselinux1_3.7-3ubuntu1_amd64.deb ... 348s Unpacking libselinux1:amd64 (3.7-3ubuntu1) over (3.5-2ubuntu5) ... 348s Setting up libselinux1:amd64 (3.7-3ubuntu1) ... 348s (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 ... 75620 files and directories currently installed.) 348s Preparing to unpack .../libpam-modules-bin_1.5.3-7ubuntu4_amd64.deb ... 348s Unpacking libpam-modules-bin (1.5.3-7ubuntu4) over (1.5.3-7ubuntu2) ... 348s Setting up libpam-modules-bin (1.5.3-7ubuntu4) ... 348s pam_namespace.service is a disabled or a static unit not running, not starting it. 348s (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 ... 75620 files and directories currently installed.) 348s Preparing to unpack .../libpam-modules_1.5.3-7ubuntu4_amd64.deb ... 348s Unpacking libpam-modules:amd64 (1.5.3-7ubuntu4) over (1.5.3-7ubuntu2) ... 348s Setting up libpam-modules:amd64 (1.5.3-7ubuntu4) ... 348s (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 ... 75620 files and directories currently installed.) 348s Preparing to unpack .../openssh-sftp-server_1%3a9.9p1-3ubuntu2_amd64.deb ... 348s Unpacking openssh-sftp-server (1:9.9p1-3ubuntu2) over (1:9.7p1-7ubuntu5) ... 348s Preparing to unpack .../openssh-server_1%3a9.9p1-3ubuntu2_amd64.deb ... 348s Unpacking openssh-server (1:9.9p1-3ubuntu2) over (1:9.7p1-7ubuntu5) ... 348s Preparing to unpack .../openssh-client_1%3a9.9p1-3ubuntu2_amd64.deb ... 348s Unpacking openssh-client (1:9.9p1-3ubuntu2) over (1:9.7p1-7ubuntu5) ... 348s Preparing to unpack .../libpam-runtime_1.5.3-7ubuntu4_all.deb ... 348s Unpacking libpam-runtime (1.5.3-7ubuntu4) over (1.5.3-7ubuntu2) ... 348s Setting up libpam-runtime (1.5.3-7ubuntu4) ... 349s (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 ... 75622 files and directories currently installed.) 349s Preparing to unpack .../libsemanage-common_3.7-2build1_all.deb ... 349s Unpacking libsemanage-common (3.7-2build1) over (3.5-1build6) ... 349s Setting up libsemanage-common (3.7-2build1) ... 349s (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 ... 75621 files and directories currently installed.) 349s Preparing to unpack .../libsemanage2_3.7-2build1_amd64.deb ... 349s Unpacking libsemanage2:amd64 (3.7-2build1) over (3.5-1build6) ... 349s Setting up libsemanage2:amd64 (3.7-2build1) ... 349s (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 ... 75621 files and directories currently installed.) 349s Preparing to unpack .../00-distro-info_1.12_amd64.deb ... 349s Unpacking distro-info (1.12) over (1.9) ... 349s Preparing to unpack .../01-gir1.2-girepository-2.0_1.82.0-2_amd64.deb ... 349s Unpacking gir1.2-girepository-2.0:amd64 (1.82.0-2) over (1.80.1-4) ... 349s Preparing to unpack .../02-gir1.2-glib-2.0_2.82.2-3_amd64.deb ... 349s Unpacking gir1.2-glib-2.0:amd64 (2.82.2-3) over (2.82.1-0ubuntu1) ... 349s Preparing to unpack .../03-libglib2.0-0t64_2.82.2-3_amd64.deb ... 349s Unpacking libglib2.0-0t64:amd64 (2.82.2-3) over (2.82.1-0ubuntu1) ... 349s Preparing to unpack .../04-libgirepository-1.0-1_1.82.0-2_amd64.deb ... 349s Unpacking libgirepository-1.0-1:amd64 (1.82.0-2) over (1.80.1-4) ... 349s Preparing to unpack .../05-libglib2.0-data_2.82.2-3_all.deb ... 349s Unpacking libglib2.0-data (2.82.2-3) over (2.82.1-0ubuntu1) ... 349s Preparing to unpack .../06-python3-dbus_1.3.2-5build4_amd64.deb ... 349s Unpacking python3-dbus (1.3.2-5build4) over (1.3.2-5build3) ... 349s Preparing to unpack .../07-python3-gi_3.50.0-3build1_amd64.deb ... 349s Unpacking python3-gi (3.50.0-3build1) over (3.50.0-3) ... 349s Preparing to unpack .../08-python3-yaml_6.0.2-1build1_amd64.deb ... 349s Unpacking python3-yaml (6.0.2-1build1) over (6.0.2-1) ... 349s Preparing to unpack .../09-vim-tiny_2%3a9.1.0861-1ubuntu1_amd64.deb ... 349s Unpacking vim-tiny (2:9.1.0861-1ubuntu1) over (2:9.1.0777-1ubuntu1) ... 349s Preparing to unpack .../10-vim-common_2%3a9.1.0861-1ubuntu1_all.deb ... 349s Unpacking vim-common (2:9.1.0861-1ubuntu1) over (2:9.1.0777-1ubuntu1) ... 349s Preparing to unpack .../11-xxd_2%3a9.1.0861-1ubuntu1_amd64.deb ... 349s Unpacking xxd (2:9.1.0861-1ubuntu1) over (2:9.1.0777-1ubuntu1) ... 349s Preparing to unpack .../12-libplymouth5_24.004.60-2ubuntu3_amd64.deb ... 349s Unpacking libplymouth5:amd64 (24.004.60-2ubuntu3) over (24.004.60-1ubuntu11) ... 349s Preparing to unpack .../13-plymouth-theme-ubuntu-text_24.004.60-2ubuntu3_amd64.deb ... 349s Unpacking plymouth-theme-ubuntu-text (24.004.60-2ubuntu3) over (24.004.60-1ubuntu11) ... 349s Preparing to unpack .../14-plymouth_24.004.60-2ubuntu3_amd64.deb ... 349s Unpacking plymouth (24.004.60-2ubuntu3) over (24.004.60-1ubuntu11) ... 349s Preparing to unpack .../15-bpftrace_0.21.2-2ubuntu3_amd64.deb ... 349s Unpacking bpftrace (0.21.2-2ubuntu3) over (0.21.2-2ubuntu2) ... 349s Preparing to unpack .../16-curl_8.9.1-2ubuntu3_amd64.deb ... 349s Unpacking curl (8.9.1-2ubuntu3) over (8.9.1-2ubuntu2) ... 350s Preparing to unpack .../17-libcurl4t64_8.9.1-2ubuntu3_amd64.deb ... 350s Unpacking libcurl4t64:amd64 (8.9.1-2ubuntu3) over (8.9.1-2ubuntu2) ... 350s Preparing to unpack .../18-dracut-install_105-2ubuntu2_amd64.deb ... 350s Unpacking dracut-install (105-2ubuntu2) over (105-1ubuntu1) ... 350s Preparing to unpack .../19-fwupd-signed_1.55+1.7-1_amd64.deb ... 350s Unpacking fwupd-signed (1.55+1.7-1) over (1.54+1.6-1build1) ... 350s Preparing to unpack .../20-libcurl3t64-gnutls_8.9.1-2ubuntu3_amd64.deb ... 350s Unpacking libcurl3t64-gnutls:amd64 (8.9.1-2ubuntu3) over (8.9.1-2ubuntu2) ... 350s Selecting previously unselected package libsgutils2-1.48:amd64. 350s Preparing to unpack .../21-libsgutils2-1.48_1.48-0ubuntu1_amd64.deb ... 350s Unpacking libsgutils2-1.48:amd64 (1.48-0ubuntu1) ... 350s Preparing to unpack .../22-linux-base_4.10.1ubuntu1_all.deb ... 350s Unpacking linux-base (4.10.1ubuntu1) over (4.5ubuntu9) ... 350s Preparing to unpack .../23-lxd-installer_10_all.deb ... 350s Unpacking lxd-installer (10) over (9) ... 350s Preparing to unpack .../24-pinentry-curses_1.3.1-0ubuntu2_amd64.deb ... 350s Unpacking pinentry-curses (1.3.1-0ubuntu2) over (1.2.1-3ubuntu5) ... 350s Preparing to unpack .../25-python3-blinker_1.9.0-1_all.deb ... 350s Unpacking python3-blinker (1.9.0-1) over (1.8.2-1) ... 350s Preparing to unpack .../26-python3-rpds-py_0.21.0-2ubuntu1_amd64.deb ... 350s Unpacking python3-rpds-py (0.21.0-2ubuntu1) over (0.20.0-0ubuntu3) ... 350s Preparing to unpack .../27-python3-jsonschema-specifications_2023.12.1-2_all.deb ... 350s Unpacking python3-jsonschema-specifications (2023.12.1-2) over (2023.12.1-1ubuntu1) ... 350s Preparing to unpack .../28-sg3-utils_1.48-0ubuntu1_amd64.deb ... 350s Unpacking sg3-utils (1.48-0ubuntu1) over (1.46-3ubuntu5) ... 350s Preparing to unpack .../29-sg3-utils-udev_1.48-0ubuntu1_all.deb ... 350s Unpacking sg3-utils-udev (1.48-0ubuntu1) over (1.46-3ubuntu5) ... 350s Preparing to unpack .../30-amd64-microcode_3.20240820.1ubuntu1_amd64.deb ... 350s Unpacking amd64-microcode (3.20240820.1ubuntu1) over (3.20240116.2+nmu1ubuntu1.1) ... 350s Preparing to unpack .../31-intel-microcode_3.20241112.1ubuntu2_amd64.deb ... 350s Unpacking intel-microcode (3.20241112.1ubuntu2) over (3.20240910.0ubuntu1) ... 350s Setting up pinentry-curses (1.3.1-0ubuntu2) ... 350s Setting up distro-info (1.12) ... 350s Setting up linux-base (4.10.1ubuntu1) ... 350s Setting up libcurl4t64:amd64 (8.9.1-2ubuntu3) ... 350s Setting up bpftrace (0.21.2-2ubuntu3) ... 350s Setting up openssh-client (1:9.9p1-3ubuntu2) ... 350s Setting up intel-microcode (3.20241112.1ubuntu2) ... 350s intel-microcode: microcode will be updated at next boot 350s Setting up python3-debconf (1.5.87ubuntu1) ... 350s Setting up libcurl3t64-gnutls:amd64 (8.9.1-2ubuntu3) ... 350s Setting up fwupd-signed (1.55+1.7-1) ... 350s Setting up libsgutils2-1.48:amd64 (1.48-0ubuntu1) ... 350s Setting up python3-yaml (6.0.2-1build1) ... 351s Setting up debconf-i18n (1.5.87ubuntu1) ... 351s Setting up amd64-microcode (3.20240820.1ubuntu1) ... 351s amd64-microcode: microcode will be updated at next boot 351s Setting up xxd (2:9.1.0861-1ubuntu1) ... 351s Setting up libglib2.0-0t64:amd64 (2.82.2-3) ... 351s No schema files found: doing nothing. 351s Setting up libglib2.0-data (2.82.2-3) ... 351s Setting up vim-common (2:9.1.0861-1ubuntu1) ... 351s Setting up gir1.2-glib-2.0:amd64 (2.82.2-3) ... 351s Setting up lxd-installer (10) ... 351s Setting up python3-rpds-py (0.21.0-2ubuntu1) ... 351s Setting up dracut-install (105-2ubuntu2) ... 351s Setting up libplymouth5:amd64 (24.004.60-2ubuntu3) ... 351s Setting up libgirepository-1.0-1:amd64 (1.82.0-2) ... 351s Setting up curl (8.9.1-2ubuntu3) ... 351s Setting up python3-jsonschema-specifications (2023.12.1-2) ... 351s Setting up sg3-utils (1.48-0ubuntu1) ... 351s Setting up python3-blinker (1.9.0-1) ... 351s Setting up openssh-sftp-server (1:9.9p1-3ubuntu2) ... 351s Setting up python3-dbus (1.3.2-5build4) ... 351s Setting up openssh-server (1:9.9p1-3ubuntu2) ... 351s Installing new version of config file /etc/ssh/moduli ... 351s Replacing config file /etc/ssh/sshd_config with new version 352s Setting up plymouth (24.004.60-2ubuntu3) ... 352s update-initramfs: Generating /boot/initrd.img-6.11.0-8-generic 352s W: No lz4 in /usr/bin:/sbin:/bin, using gzip 360s update-rc.d: warning: start and stop actions are no longer supported; falling back to defaults 360s update-rc.d: warning: start and stop actions are no longer supported; falling back to defaults 360s Setting up vim-tiny (2:9.1.0861-1ubuntu1) ... 360s Setting up sg3-utils-udev (1.48-0ubuntu1) ... 360s update-initramfs: deferring update (trigger activated) 360s Setting up plymouth-theme-ubuntu-text (24.004.60-2ubuntu3) ... 360s update-initramfs: deferring update (trigger activated) 360s Setting up gir1.2-girepository-2.0:amd64 (1.82.0-2) ... 360s Setting up python3-gi (3.50.0-3build1) ... 361s Processing triggers for install-info (7.1.1-1) ... 361s Processing triggers for initramfs-tools (0.142ubuntu35) ... 361s update-initramfs: Generating /boot/initrd.img-6.11.0-8-generic 361s W: No lz4 in /usr/bin:/sbin:/bin, using gzip 368s Processing triggers for libc-bin (2.40-1ubuntu3) ... 368s Processing triggers for ufw (0.36.2-8) ... 368s Processing triggers for man-db (2.13.0-1) ... 369s Processing triggers for debianutils (5.21) ... 369s Reading package lists... 369s Building dependency tree... 369s Reading state information... 369s The following packages will be REMOVED: 369s libsgutils2-1.46-2* 370s 0 upgraded, 0 newly installed, 1 to remove and 0 not upgraded. 370s After this operation, 294 kB disk space will be freed. 370s (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 ... 75656 files and directories currently installed.) 370s Removing libsgutils2-1.46-2:amd64 (1.46-3ubuntu5) ... 370s Processing triggers for libc-bin (2.40-1ubuntu3) ... 370s Hit:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease 370s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 370s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 370s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 371s Reading package lists... 371s Reading package lists... 371s Building dependency tree... 371s Reading state information... 372s Calculating upgrade... 372s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 372s Reading package lists... 372s Building dependency tree... 372s Reading state information... 372s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 372s autopkgtest [20:55:40]: rebooting testbed after setup commands that affected boot 389s autopkgtest [20:55:57]: testbed running kernel: Linux 6.11.0-8-generic #8-Ubuntu SMP PREEMPT_DYNAMIC Mon Sep 16 13:41:20 UTC 2024 391s autopkgtest [20:55:59]: @@@@@@@@@@@@@@@@@@@@ apt-source rdkit 397s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed/universe rdkit 202309.3-7 (dsc) [2959 B] 397s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/universe rdkit 202309.3-7 (tar) [61.9 MB] 397s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/universe rdkit 202309.3-7 (diff) [25.2 kB] 397s gpgv: Signature made Mon Sep 23 11:07:49 2024 UTC 397s gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 397s gpgv: issuer "merkys@debian.org" 397s gpgv: Can't check signature: No public key 397s dpkg-source: warning: cannot verify inline signature for ./rdkit_202309.3-7.dsc: no acceptable signature found 399s autopkgtest [20:56:07]: testing package rdkit version 202309.3-7 399s autopkgtest [20:56:07]: build not needed 407s autopkgtest [20:56:15]: test installcheck: preparing testbed 410s Reading package lists... 410s Building dependency tree... 410s Reading state information... 411s Starting pkgProblemResolver with broken count: 0 411s Starting 2 pkgProblemResolver with broken count: 0 411s Done 411s The following additional packages will be installed: 411s fontconfig-config fonts-freefont-ttf libblas3 libboost-iostreams1.83.0 411s libboost-python1.83.0 libboost-serialization1.83.0 libcairo2 libcoordgen3 411s libfontconfig1 libgfortran5 libinchi1.07 libjs-jquery libjs-underscore 411s libjson-perl liblapack3 libmaeparser1 libpixman-1-0 libpq5 librdkit-dev 411s librdkit1t64 libxcb-render0 libxcb-shm0 libxrender1 libxslt1.1 postgresql-17 411s postgresql-17-rdkit postgresql-client-17 postgresql-client-common 411s postgresql-common python3-numpy python3-rdkit rdkit-data rdkit-doc ssl-cert 411s Suggested packages: 411s postgresql-doc-17 gcc gfortran python-numpy-doc python3-dev python3-pytest 411s Recommended packages: 411s javascript-common libjson-xs-perl 411s The following NEW packages will be installed: 411s autopkgtest-satdep fontconfig-config fonts-freefont-ttf libblas3 411s libboost-iostreams1.83.0 libboost-python1.83.0 libboost-serialization1.83.0 411s libcairo2 libcoordgen3 libfontconfig1 libgfortran5 libinchi1.07 libjs-jquery 411s libjs-underscore libjson-perl liblapack3 libmaeparser1 libpixman-1-0 libpq5 411s librdkit-dev librdkit1t64 libxcb-render0 libxcb-shm0 libxrender1 libxslt1.1 411s postgresql-17 postgresql-17-rdkit postgresql-client-17 411s postgresql-client-common postgresql-common python3-numpy python3-rdkit 411s rdkit-data rdkit-doc ssl-cert 411s 0 upgraded, 35 newly installed, 0 to remove and 0 not upgraded. 411s Need to get 68.8 MB/68.8 MB of archives. 411s After this operation, 347 MB of additional disk space will be used. 411s Get:1 /tmp/autopkgtest.4qEXbD/1-autopkgtest-satdep.deb autopkgtest-satdep amd64 0 [752 B] 411s Get:2 http://ftpmaster.internal/ubuntu plucky/main amd64 libjson-perl all 4.10000-1 [81.9 kB] 411s Get:3 http://ftpmaster.internal/ubuntu plucky/main amd64 postgresql-client-common all 262 [36.7 kB] 411s Get:4 http://ftpmaster.internal/ubuntu plucky/main amd64 ssl-cert all 1.1.3ubuntu1 [18.7 kB] 411s Get:5 http://ftpmaster.internal/ubuntu plucky/main amd64 postgresql-common all 262 [162 kB] 411s Get:6 http://ftpmaster.internal/ubuntu plucky/main amd64 fonts-freefont-ttf all 20211204+svn4273-2 [5641 kB] 412s Get:7 http://ftpmaster.internal/ubuntu plucky/main amd64 fontconfig-config amd64 2.15.0-1.1ubuntu2 [37.3 kB] 412s Get:8 http://ftpmaster.internal/ubuntu plucky/main amd64 libblas3 amd64 3.12.0-3build2 [247 kB] 412s Get:9 http://ftpmaster.internal/ubuntu plucky/main amd64 libboost-iostreams1.83.0 amd64 1.83.0-3.2ubuntu2 [260 kB] 412s Get:10 http://ftpmaster.internal/ubuntu plucky/main amd64 libboost-python1.83.0 amd64 1.83.0-3.2ubuntu2 [312 kB] 412s Get:11 http://ftpmaster.internal/ubuntu plucky/universe amd64 libboost-serialization1.83.0 amd64 1.83.0-3.2ubuntu2 [343 kB] 412s Get:12 http://ftpmaster.internal/ubuntu plucky/main amd64 libfontconfig1 amd64 2.15.0-1.1ubuntu2 [139 kB] 412s Get:13 http://ftpmaster.internal/ubuntu plucky/main amd64 libpixman-1-0 amd64 0.44.0-3 [427 kB] 412s Get:14 http://ftpmaster.internal/ubuntu plucky/main amd64 libxcb-render0 amd64 1.17.0-2 [16.2 kB] 412s Get:15 http://ftpmaster.internal/ubuntu plucky/main amd64 libxcb-shm0 amd64 1.17.0-2 [5758 B] 412s Get:16 http://ftpmaster.internal/ubuntu plucky/main amd64 libxrender1 amd64 1:0.9.10-1.1build1 [19.0 kB] 412s Get:17 http://ftpmaster.internal/ubuntu plucky/main amd64 libcairo2 amd64 1.18.2-2 [569 kB] 412s Get:18 http://ftpmaster.internal/ubuntu plucky/universe amd64 libcoordgen3 amd64 3.0.2-1 [215 kB] 412s Get:19 http://ftpmaster.internal/ubuntu plucky/main amd64 libgfortran5 amd64 14.2.0-8ubuntu1 [909 kB] 412s Get:20 http://ftpmaster.internal/ubuntu plucky/universe amd64 libinchi1.07 amd64 1.07.1+dfsg-5 [701 kB] 412s Get:21 http://ftpmaster.internal/ubuntu plucky/main amd64 libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 412s Get:22 http://ftpmaster.internal/ubuntu plucky/main amd64 libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 412s Get:23 http://ftpmaster.internal/ubuntu plucky/main amd64 liblapack3 amd64 3.12.0-3build2 [2668 kB] 412s Get:24 http://ftpmaster.internal/ubuntu plucky/universe amd64 libmaeparser1 amd64 1.3.1-1build1 [90.2 kB] 412s Get:25 http://ftpmaster.internal/ubuntu plucky/main amd64 libpq5 amd64 17.0-1 [249 kB] 412s Get:26 http://ftpmaster.internal/ubuntu plucky-proposed/universe amd64 librdkit1t64 amd64 202309.3-7 [5685 kB] 412s Get:27 http://ftpmaster.internal/ubuntu plucky-proposed/universe amd64 librdkit-dev amd64 202309.3-7 [305 kB] 412s Get:28 http://ftpmaster.internal/ubuntu plucky/main amd64 libxslt1.1 amd64 1.1.39-0exp1ubuntu1 [169 kB] 412s Get:29 http://ftpmaster.internal/ubuntu plucky/main amd64 postgresql-client-17 amd64 17.0-1 [2111 kB] 412s Get:30 http://ftpmaster.internal/ubuntu plucky/main amd64 postgresql-17 amd64 17.0-1 [17.9 MB] 413s Get:31 http://ftpmaster.internal/ubuntu plucky-proposed/universe amd64 postgresql-17-rdkit amd64 202309.3-7 [364 kB] 413s Get:32 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-numpy amd64 1:1.26.4+ds-11ubuntu1 [5319 kB] 413s Get:33 http://ftpmaster.internal/ubuntu plucky-proposed/universe amd64 rdkit-data all 202309.3-7 [12.6 MB] 413s Get:34 http://ftpmaster.internal/ubuntu plucky-proposed/universe amd64 python3-rdkit amd64 202309.3-7 [4904 kB] 413s Get:35 http://ftpmaster.internal/ubuntu plucky-proposed/universe amd64 rdkit-doc all 202309.3-7 [5829 kB] 414s Preconfiguring packages ... 414s Fetched 68.8 MB in 3s (25.7 MB/s) 414s Selecting previously unselected package libjson-perl. 414s (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 ... 75651 files and directories currently installed.) 414s Preparing to unpack .../00-libjson-perl_4.10000-1_all.deb ... 414s Unpacking libjson-perl (4.10000-1) ... 414s Selecting previously unselected package postgresql-client-common. 414s Preparing to unpack .../01-postgresql-client-common_262_all.deb ... 414s Unpacking postgresql-client-common (262) ... 414s Selecting previously unselected package ssl-cert. 414s Preparing to unpack .../02-ssl-cert_1.1.3ubuntu1_all.deb ... 414s Unpacking ssl-cert (1.1.3ubuntu1) ... 414s Selecting previously unselected package postgresql-common. 414s Preparing to unpack .../03-postgresql-common_262_all.deb ... 414s Adding 'diversion of /usr/bin/pg_config to /usr/bin/pg_config.libpq-dev by postgresql-common' 414s Unpacking postgresql-common (262) ... 414s Selecting previously unselected package fonts-freefont-ttf. 414s Preparing to unpack .../04-fonts-freefont-ttf_20211204+svn4273-2_all.deb ... 414s Unpacking fonts-freefont-ttf (20211204+svn4273-2) ... 415s Selecting previously unselected package fontconfig-config. 415s Preparing to unpack .../05-fontconfig-config_2.15.0-1.1ubuntu2_amd64.deb ... 415s Unpacking fontconfig-config (2.15.0-1.1ubuntu2) ... 415s Selecting previously unselected package libblas3:amd64. 415s Preparing to unpack .../06-libblas3_3.12.0-3build2_amd64.deb ... 415s Unpacking libblas3:amd64 (3.12.0-3build2) ... 415s Selecting previously unselected package libboost-iostreams1.83.0:amd64. 415s Preparing to unpack .../07-libboost-iostreams1.83.0_1.83.0-3.2ubuntu2_amd64.deb ... 415s Unpacking libboost-iostreams1.83.0:amd64 (1.83.0-3.2ubuntu2) ... 415s Selecting previously unselected package libboost-python1.83.0. 415s Preparing to unpack .../08-libboost-python1.83.0_1.83.0-3.2ubuntu2_amd64.deb ... 415s Unpacking libboost-python1.83.0 (1.83.0-3.2ubuntu2) ... 415s Selecting previously unselected package libboost-serialization1.83.0:amd64. 415s Preparing to unpack .../09-libboost-serialization1.83.0_1.83.0-3.2ubuntu2_amd64.deb ... 415s Unpacking libboost-serialization1.83.0:amd64 (1.83.0-3.2ubuntu2) ... 415s Selecting previously unselected package libfontconfig1:amd64. 415s Preparing to unpack .../10-libfontconfig1_2.15.0-1.1ubuntu2_amd64.deb ... 415s Unpacking libfontconfig1:amd64 (2.15.0-1.1ubuntu2) ... 415s Selecting previously unselected package libpixman-1-0:amd64. 415s Preparing to unpack .../11-libpixman-1-0_0.44.0-3_amd64.deb ... 415s Unpacking libpixman-1-0:amd64 (0.44.0-3) ... 415s Selecting previously unselected package libxcb-render0:amd64. 415s Preparing to unpack .../12-libxcb-render0_1.17.0-2_amd64.deb ... 415s Unpacking libxcb-render0:amd64 (1.17.0-2) ... 415s Selecting previously unselected package libxcb-shm0:amd64. 415s Preparing to unpack .../13-libxcb-shm0_1.17.0-2_amd64.deb ... 415s Unpacking libxcb-shm0:amd64 (1.17.0-2) ... 415s Selecting previously unselected package libxrender1:amd64. 415s Preparing to unpack .../14-libxrender1_1%3a0.9.10-1.1build1_amd64.deb ... 415s Unpacking libxrender1:amd64 (1:0.9.10-1.1build1) ... 415s Selecting previously unselected package libcairo2:amd64. 415s Preparing to unpack .../15-libcairo2_1.18.2-2_amd64.deb ... 415s Unpacking libcairo2:amd64 (1.18.2-2) ... 415s Selecting previously unselected package libcoordgen3:amd64. 415s Preparing to unpack .../16-libcoordgen3_3.0.2-1_amd64.deb ... 415s Unpacking libcoordgen3:amd64 (3.0.2-1) ... 415s Selecting previously unselected package libgfortran5:amd64. 415s Preparing to unpack .../17-libgfortran5_14.2.0-8ubuntu1_amd64.deb ... 415s Unpacking libgfortran5:amd64 (14.2.0-8ubuntu1) ... 415s Selecting previously unselected package libinchi1.07. 415s Preparing to unpack .../18-libinchi1.07_1.07.1+dfsg-5_amd64.deb ... 415s Unpacking libinchi1.07 (1.07.1+dfsg-5) ... 415s Selecting previously unselected package libjs-jquery. 415s Preparing to unpack .../19-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 415s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 415s Selecting previously unselected package libjs-underscore. 415s Preparing to unpack .../20-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 415s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 415s Selecting previously unselected package liblapack3:amd64. 415s Preparing to unpack .../21-liblapack3_3.12.0-3build2_amd64.deb ... 415s Unpacking liblapack3:amd64 (3.12.0-3build2) ... 415s Selecting previously unselected package libmaeparser1:amd64. 415s Preparing to unpack .../22-libmaeparser1_1.3.1-1build1_amd64.deb ... 415s Unpacking libmaeparser1:amd64 (1.3.1-1build1) ... 415s Selecting previously unselected package libpq5:amd64. 415s Preparing to unpack .../23-libpq5_17.0-1_amd64.deb ... 415s Unpacking libpq5:amd64 (17.0-1) ... 415s Selecting previously unselected package librdkit1t64. 415s Preparing to unpack .../24-librdkit1t64_202309.3-7_amd64.deb ... 415s Unpacking librdkit1t64 (202309.3-7) ... 415s Selecting previously unselected package librdkit-dev. 415s Preparing to unpack .../25-librdkit-dev_202309.3-7_amd64.deb ... 415s Unpacking librdkit-dev (202309.3-7) ... 416s Selecting previously unselected package libxslt1.1:amd64. 416s Preparing to unpack .../26-libxslt1.1_1.1.39-0exp1ubuntu1_amd64.deb ... 416s Unpacking libxslt1.1:amd64 (1.1.39-0exp1ubuntu1) ... 416s Selecting previously unselected package postgresql-client-17. 416s Preparing to unpack .../27-postgresql-client-17_17.0-1_amd64.deb ... 416s Unpacking postgresql-client-17 (17.0-1) ... 416s Selecting previously unselected package postgresql-17. 416s Preparing to unpack .../28-postgresql-17_17.0-1_amd64.deb ... 416s Unpacking postgresql-17 (17.0-1) ... 416s Selecting previously unselected package postgresql-17-rdkit. 416s Preparing to unpack .../29-postgresql-17-rdkit_202309.3-7_amd64.deb ... 416s Unpacking postgresql-17-rdkit (202309.3-7) ... 416s Selecting previously unselected package python3-numpy. 416s Preparing to unpack .../30-python3-numpy_1%3a1.26.4+ds-11ubuntu1_amd64.deb ... 416s Unpacking python3-numpy (1:1.26.4+ds-11ubuntu1) ... 416s Selecting previously unselected package rdkit-data. 416s Preparing to unpack .../31-rdkit-data_202309.3-7_all.deb ... 416s Unpacking rdkit-data (202309.3-7) ... 417s Selecting previously unselected package python3-rdkit. 417s Preparing to unpack .../32-python3-rdkit_202309.3-7_amd64.deb ... 417s Unpacking python3-rdkit (202309.3-7) ... 417s Selecting previously unselected package rdkit-doc. 417s Preparing to unpack .../33-rdkit-doc_202309.3-7_all.deb ... 417s Unpacking rdkit-doc (202309.3-7) ... 418s Selecting previously unselected package autopkgtest-satdep. 418s Preparing to unpack .../34-1-autopkgtest-satdep.deb ... 418s Unpacking autopkgtest-satdep (0) ... 418s Setting up postgresql-client-common (262) ... 418s Setting up libboost-python1.83.0 (1.83.0-3.2ubuntu2) ... 418s Setting up libpixman-1-0:amd64 (0.44.0-3) ... 418s Setting up libxrender1:amd64 (1:0.9.10-1.1build1) ... 418s Setting up libxcb-render0:amd64 (1.17.0-2) ... 418s Setting up libpq5:amd64 (17.0-1) ... 418s Setting up fonts-freefont-ttf (20211204+svn4273-2) ... 418s Setting up libxcb-shm0:amd64 (1.17.0-2) ... 418s Setting up rdkit-data (202309.3-7) ... 418s Setting up libboost-serialization1.83.0:amd64 (1.83.0-3.2ubuntu2) ... 418s Setting up libblas3:amd64 (3.12.0-3build2) ... 418s update-alternatives: using /usr/lib/x86_64-linux-gnu/blas/libblas.so.3 to provide /usr/lib/x86_64-linux-gnu/libblas.so.3 (libblas.so.3-x86_64-linux-gnu) in auto mode 418s Setting up ssl-cert (1.1.3ubuntu1) ... 418s Created symlink '/etc/systemd/system/multi-user.target.wants/ssl-cert.service' → '/usr/lib/systemd/system/ssl-cert.service'. 418s Setting up libboost-iostreams1.83.0:amd64 (1.83.0-3.2ubuntu2) ... 418s Setting up libgfortran5:amd64 (14.2.0-8ubuntu1) ... 418s Setting up libjson-perl (4.10000-1) ... 418s Setting up libxslt1.1:amd64 (1.1.39-0exp1ubuntu1) ... 418s Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 418s Setting up libcoordgen3:amd64 (3.0.2-1) ... 418s Setting up libinchi1.07 (1.07.1+dfsg-5) ... 418s Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 418s Setting up liblapack3:amd64 (3.12.0-3build2) ... 418s update-alternatives: using /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/x86_64-linux-gnu/liblapack.so.3 (liblapack.so.3-x86_64-linux-gnu) in auto mode 418s Setting up postgresql-client-17 (17.0-1) ... 419s 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 419s Setting up fontconfig-config (2.15.0-1.1ubuntu2) ... 419s Setting up rdkit-doc (202309.3-7) ... 419s Setting up libmaeparser1:amd64 (1.3.1-1build1) ... 419s Setting up postgresql-common (262) ... 419s 419s Creating config file /etc/postgresql-common/createcluster.conf with new version 419s Building PostgreSQL dictionaries from installed myspell/hunspell packages... 419s Removing obsolete dictionary files: 420s Created symlink '/etc/systemd/system/multi-user.target.wants/postgresql.service' → '/usr/lib/systemd/system/postgresql.service'. 420s Setting up python3-numpy (1:1.26.4+ds-11ubuntu1) ... 422s Setting up libfontconfig1:amd64 (2.15.0-1.1ubuntu2) ... 422s Setting up postgresql-17 (17.0-1) ... 422s Creating new PostgreSQL cluster 17/main ... 422s /usr/lib/postgresql/17/bin/initdb -D /var/lib/postgresql/17/main --auth-local peer --auth-host scram-sha-256 --no-instructions 422s The files belonging to this database system will be owned by user "postgres". 422s This user must also own the server process. 422s 422s The database cluster will be initialized with locale "C.UTF-8". 422s The default database encoding has accordingly been set to "UTF8". 422s The default text search configuration will be set to "english". 422s 422s Data page checksums are disabled. 422s 422s fixing permissions on existing directory /var/lib/postgresql/17/main ... ok 422s creating subdirectories ... ok 422s selecting dynamic shared memory implementation ... posix 422s selecting default "max_connections" ... 100 422s selecting default "shared_buffers" ... 128MB 422s selecting default time zone ... Etc/UTC 422s creating configuration files ... ok 422s running bootstrap script ... ok 422s performing post-bootstrap initialization ... ok 422s syncing data to disk ... ok 426s Setting up libcairo2:amd64 (1.18.2-2) ... 426s Setting up librdkit1t64 (202309.3-7) ... 426s Setting up postgresql-17-rdkit (202309.3-7) ... 426s Setting up python3-rdkit (202309.3-7) ... 426s Setting up librdkit-dev (202309.3-7) ... 426s Setting up autopkgtest-satdep (0) ... 426s Processing triggers for man-db (2.13.0-1) ... 427s Processing triggers for libc-bin (2.40-1ubuntu3) ... 431s (Reading database ... 85251 files and directories currently installed.) 431s Removing autopkgtest-satdep (0) ... 432s autopkgtest [20:56:40]: test installcheck: [----------------------- 432s ### PostgreSQL 17 installcheck ### 432s Creating new PostgreSQL cluster 17/regress ... 435s make: Entering directory '/tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit' 435s echo "# +++ regress install-check in +++" && /usr/lib/postgresql/17/lib/pgxs/src/makefiles/../../src/test/regress/pg_regress --inputdir=/tmp/autopkgtest.4qEXbD/build.uzu/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 435s # +++ regress install-check in +++ 435s # using postmaster on localhost, port 5433 435s not ok 1 - rdkit-91 71 ms 435s not ok 2 - props 19 ms 435s not ok 3 - btree 21 ms 435s not ok 4 - molgist 20 ms 435s not ok 5 - bfpgist-91 16 ms 435s not ok 6 - bfpgin 15 ms 435s not ok 7 - sfpgist 15 ms 435s not ok 8 - slfpgist 14 ms 435s not ok 9 - fps 17 ms 435s not ok 10 - reaction 30 ms 435s not ok 11 - fmcs 15 ms 435s not ok 12 - query 14 ms 435s not ok 13 - xqm 17 ms 435s 1..13 435s # 13 of 13 tests failed. 435s # The differences that caused some tests to fail can be viewed in the file "/tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/regression.diffs". 435s # A copy of the test summary that you see above is saved in the file "/tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/regression.out". 435s make: Leaving directory '/tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit' 435s make: *** [/usr/lib/postgresql/17/lib/pgxs/src/makefiles/pgxs.mk:436: installcheck] Error 1 435s *** /tmp/pg_virtualenv.eyd2r2/log/postgresql-17-regress.log (last 100 lines) *** 435s 2024-11-23 20:56:43.511 UTC [4322] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 18 435s 2024-11-23 20:56:43.511 UTC [4322] ubuntu@contrib_regression STATEMENT: select 'CCCCOC'::mol@>mol_to_xqmol('CCCC'::mol); 435s 2024-11-23 20:56:43.511 UTC [4322] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 27 435s 2024-11-23 20:56:43.511 UTC [4322] ubuntu@contrib_regression STATEMENT: select 'COC1=NNC(CC)=C1'::mol @>> mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 435s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 435s 2024-11-23 20:56:43.511 UTC [4322] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 28 435s 2024-11-23 20:56:43.511 UTC [4322] 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, 435s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 435s 2024-11-23 20:56:43.512 UTC [4322] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 27 435s 2024-11-23 20:56:43.512 UTC [4322] 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, 435s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 435s 2024-11-23 20:56:43.512 UTC [4322] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 28 435s 2024-11-23 20:56:43.512 UTC [4322] 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, 435s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 435s 2024-11-23 20:56:43.512 UTC [4322] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 28 435s 2024-11-23 20:56:43.512 UTC [4322] 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, 435s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 435s 2024-11-23 20:56:43.512 UTC [4322] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 29 435s 2024-11-23 20:56:43.512 UTC [4322] 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, 435s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 435s 2024-11-23 20:56:43.512 UTC [4322] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 54 435s 2024-11-23 20:56:43.512 UTC [4322] 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); 435s 2024-11-23 20:56:43.512 UTC [4322] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 33 435s 2024-11-23 20:56:43.512 UTC [4322] ubuntu@contrib_regression STATEMENT: select 'Cc1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 435s Mrv2305 09052314502D 435s 435s 0 0 0 0 0 999 V3000 435s M V30 BEGIN CTAB 435s M V30 COUNTS 13 13 0 0 0 435s M V30 BEGIN ATOM 435s M V30 1 N -4.75 1.9567 0 0 435s M V30 2 C -6.0837 1.1867 0 0 435s M V30 3 C -6.0837 -0.3534 0 0 435s M V30 4 C -4.75 -1.1234 0 0 435s M V30 5 C -3.4163 -0.3534 0 0 435s M V30 6 C -3.4163 1.1867 0 0 435s M V30 7 N -1.9692 1.7134 0 0 435s M V30 8 N -1.8822 -0.7768 0 0 435s M V30 9 C -1.0211 0.4999 0 0 435s M V30 10 C 0.5179 0.5536 0 0 435s M V30 11 N 1.2409 1.9133 0 0 435s M V30 12 * -5.6391 -0.0967 0 0 435s M V30 13 C -5.6391 -2.4067 0 0 435s M V30 END ATOM 435s M V30 BEGIN BOND 435s M V30 1 1 1 2 435s M V30 2 2 2 3 435s M V30 3 1 3 4 435s M V30 4 2 4 5 435s M V30 5 1 5 6 435s M V30 6 2 1 6 435s M V30 7 1 8 9 435s M V30 8 1 7 6 435s M V30 9 1 5 8 435s M V30 10 2 7 9 435s M V30 11 1 9 10 435s M V30 12 1 10 11 435s M V30 13 1 12 13 ENDPTS=(3 4 3 2) ATTACH=ANY 435s M V30 END BOND 435s M V30 END CTAB 435s M END')); 435s 2024-11-23 20:56:43.512 UTC [4322] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 32 435s 2024-11-23 20:56:43.512 UTC [4322] ubuntu@contrib_regression STATEMENT: select 'c1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 435s Mrv2305 09052314502D 435s 435s 0 0 0 0 0 999 V3000 435s M V30 BEGIN CTAB 435s M V30 COUNTS 13 13 0 0 0 435s M V30 BEGIN ATOM 435s M V30 1 N -4.75 1.9567 0 0 435s M V30 2 C -6.0837 1.1867 0 0 435s M V30 3 C -6.0837 -0.3534 0 0 435s M V30 4 C -4.75 -1.1234 0 0 435s M V30 5 C -3.4163 -0.3534 0 0 435s M V30 6 C -3.4163 1.1867 0 0 435s M V30 7 N -1.9692 1.7134 0 0 435s M V30 8 N -1.8822 -0.7768 0 0 435s M V30 9 C -1.0211 0.4999 0 0 435s M V30 10 C 0.5179 0.5536 0 0 435s M V30 11 N 1.2409 1.9133 0 0 435s M V30 12 * -5.6391 -0.0967 0 0 435s M V30 13 C -5.6391 -2.4067 0 0 435s M V30 END ATOM 435s M V30 BEGIN BOND 435s M V30 1 1 1 2 435s M V30 2 2 2 3 435s M V30 3 1 3 4 435s M V30 4 2 4 5 435s M V30 5 1 5 6 435s M V30 6 2 1 6 435s M V30 7 1 8 9 435s M V30 8 1 7 6 435s M V30 9 1 5 8 435s M V30 10 2 7 9 435s M V30 11 1 9 10 435s M V30 12 1 10 11 435s M V30 13 1 12 13 ENDPTS=(3 4 3 2) ATTACH=ANY 435s M V30 END BOND 435s M V30 END CTAB 435s M END')); 435s Dropping cluster 17/regress ... 435s **** /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/regression.diffs **** 435s diff -U3 /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/rdkit-91_1.out /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/rdkit-91.out 435s --- /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/rdkit-91_1.out 2024-11-23 20:56:07.000000000 +0000 435s +++ /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/rdkit-91.out 2024-11-23 20:56:43.236209363 +0000 435s @@ -4,181 +4,160 @@ 435s -- 435s SET client_min_messages = warning; 435s \set ECHO none 435s +ERROR: commutator operator = is already the commutator of operator = 435s RESET client_min_messages; 435s +SET extra_float_digits=0; 435s SELECT is_valid_smiles('c1ccccc1'); 435s - is_valid_smiles 435s ------------------ 435s - t 435s -(1 row) 435s - 435s +ERROR: function is_valid_smiles(unknown) does not exist 435s +LINE 1: SELECT is_valid_smiles('c1ccccc1'); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT mol_from_smiles('c1ccccc1'); 435s - mol_from_smiles 435s ------------------ 435s - c1ccccc1 435s -(1 row) 435s - 435s +ERROR: function mol_from_smiles(unknown) does not exist 435s +LINE 1: SELECT mol_from_smiles('c1ccccc1'); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT is_valid_smiles('c1ccccc'); 435s - is_valid_smiles 435s ------------------ 435s - f 435s -(1 row) 435s - 435s +ERROR: function is_valid_smiles(unknown) does not exist 435s +LINE 1: SELECT is_valid_smiles('c1ccccc'); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT mol_from_smiles('c1ccccc'); 435s -WARNING: could not create molecule from SMILES 'c1ccccc' 435s - mol_from_smiles 435s ------------------ 435s - 435s -(1 row) 435s - 435s +ERROR: function mol_from_smiles(unknown) does not exist 435s +LINE 1: SELECT mol_from_smiles('c1ccccc'); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT mol_from_smiles('cccccc'); 435s -WARNING: could not create molecule from SMILES 'cccccc' 435s - mol_from_smiles 435s ------------------ 435s - 435s -(1 row) 435s - 435s +ERROR: function mol_from_smiles(unknown) does not exist 435s +LINE 1: SELECT mol_from_smiles('cccccc'); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT is_valid_smiles('c1cccn1'); 435s - is_valid_smiles 435s ------------------ 435s - f 435s -(1 row) 435s - 435s +ERROR: function is_valid_smiles(unknown) does not exist 435s +LINE 1: SELECT is_valid_smiles('c1cccn1'); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT is_valid_smarts('c1ccc[n,c]1'); 435s - is_valid_smarts 435s ------------------ 435s - t 435s -(1 row) 435s - 435s -SELECT mol_from_smarts('c1ccc[n,c]1'); 435s - mol_from_smarts 435s ------------------ 435s - *1cccc1 435s -(1 row) 435s - 435s +ERROR: function is_valid_smarts(unknown) does not exist 435s +LINE 1: SELECT is_valid_smarts('c1ccc[n,c]1'); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +SELECT qmol_from_smarts('c1ccc[n,c]1'); 435s +ERROR: function qmol_from_smarts(unknown) does not exist 435s +LINE 1: SELECT qmol_from_smarts('c1ccc[n,c]1'); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT is_valid_smarts('c1ccc'); 435s - is_valid_smarts 435s ------------------ 435s - f 435s -(1 row) 435s - 435s -SELECT mol_from_smarts('c1ccc'); 435s -WARNING: could not create molecule from SMILES 'c1ccc' 435s - mol_from_smarts 435s ------------------ 435s - 435s -(1 row) 435s - 435s +ERROR: function is_valid_smarts(unknown) does not exist 435s +LINE 1: SELECT is_valid_smarts('c1ccc'); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +SELECT qmol_from_smarts('c1ccc'); 435s +ERROR: function qmol_from_smarts(unknown) does not exist 435s +LINE 1: SELECT qmol_from_smarts('c1ccc'); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT mol_to_smiles(mol_from_smiles('c1ccccc1')); 435s - mol_to_smiles 435s ---------------- 435s - c1ccccc1 435s -(1 row) 435s - 435s +ERROR: function mol_from_smiles(unknown) does not exist 435s +LINE 1: SELECT mol_to_smiles(mol_from_smiles('c1ccccc1')); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT mol_to_smarts(mol_from_smiles('c1ccccc1')); 435s - mol_to_smarts 435s ----------------------------------- 435s - [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 435s -(1 row) 435s - 435s +ERROR: function mol_from_smiles(unknown) does not exist 435s +LINE 1: SELECT mol_to_smarts(mol_from_smiles('c1ccccc1')); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT mol_to_smarts('c1cccc[n,c]1'::qmol); 435s - mol_to_smarts 435s ---------------- 435s - c1cccc[n,c]1 435s -(1 row) 435s - 435s +ERROR: type "qmol" does not exist 435s +LINE 1: SELECT mol_to_smarts('c1cccc[n,c]1'::qmol); 435s + ^ 435s SELECT mol_to_smiles('c1cccc[n,c]1'::qmol); 435s - mol_to_smiles 435s ---------------- 435s - *1ccccc1 435s -(1 row) 435s - 435s +ERROR: type "qmol" does not exist 435s +LINE 1: SELECT mol_to_smiles('c1cccc[n,c]1'::qmol); 435s + ^ 435s SELECT is_valid_smiles(''); 435s - is_valid_smiles 435s ------------------ 435s - t 435s -(1 row) 435s - 435s +ERROR: function is_valid_smiles(unknown) does not exist 435s +LINE 1: SELECT is_valid_smiles(''); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT mol_from_smiles(''); 435s - mol_from_smiles 435s ------------------ 435s - 435s -(1 row) 435s - 435s +ERROR: function mol_from_smiles(unknown) does not exist 435s +LINE 1: SELECT mol_from_smiles(''); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT mol_to_smiles(mol_from_smiles('')); 435s - mol_to_smiles 435s ---------------- 435s - 435s -(1 row) 435s - 435s +ERROR: function mol_from_smiles(unknown) does not exist 435s +LINE 1: SELECT mol_to_smiles(mol_from_smiles('')); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s CREATE TABLE pgmol (id int, m mol); 435s +ERROR: type "mol" does not exist 435s +LINE 1: CREATE TABLE pgmol (id int, m mol); 435s + ^ 435s \copy pgmol from 'data/data' 435s +ERROR: relation "pgmol" does not exist 435s CREATE UNIQUE INDEX mol_ididx ON pgmol (id); 435s +ERROR: relation "pgmol" does not exist 435s SELECT count(*) FROM pgmol; 435s - count 435s -------- 435s - 1000 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol; 435s + ^ 435s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 435s - count 435s -------- 435s - 901 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 435s + ^ 435s SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 435s - count 435s -------- 435s - 245 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 435s + ^ 435s SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 435s - count 435s -------- 435s - 901 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 435s + ^ 435s SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 435s - count 435s -------- 435s - 245 435s -(1 row) 435s - 435s -SELECT count(*) FROM pgmol WHERE m @> mol_from_smarts('c1ccccc1'); 435s - count 435s -------- 435s - 901 435s -(1 row) 435s - 435s -SELECT count(*) FROM pgmol WHERE m @> mol_from_smarts('c1cccnc1'); 435s - count 435s -------- 435s - 245 435s -(1 row) 435s - 435s -SELECT count(*) FROM pgmol WHERE m @> mol_from_smarts('c1ccc[n,c]c1'); 435s - count 435s -------- 435s - 939 435s -(1 row) 435s - 435s -SELECT count(*) FROM pgmol WHERE mol_from_smarts('c1ccccc1') <@ m; 435s - count 435s -------- 435s - 901 435s -(1 row) 435s - 435s -SELECT count(*) FROM pgmol WHERE mol_from_smarts('c1ccc[n,c]c1') <@ m; 435s - count 435s -------- 435s - 939 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 435s + ^ 435s +SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1ccccc1'); 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cc... 435s + ^ 435s +SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cccnc1'); 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cc... 435s + ^ 435s +SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1ccc[n,c]c1'); 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cc... 435s + ^ 435s +SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccccc1') <@ m; 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccccc1'... 435s + ^ 435s +SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccc[n,c]c1') <@ m; 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccc[n,c... 435s + ^ 435s SELECT id, rdkit_fp(m) AS f, maccs_fp(m) as maccsf INTO pgbfp FROM pgmol; 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: ...kit_fp(m) AS f, maccs_fp(m) as maccsf INTO pgbfp FROM pgmol; 435s + ^ 435s CREATE UNIQUE INDEX bfp_ididx ON pgbfp (id); 435s +ERROR: relation "pgbfp" does not exist 435s SELECT id, morgan_fp(m,1) AS f INTO pgsfp FROM pgmol; 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT id, morgan_fp(m,1) AS f INTO pgsfp FROM pgmol; 435s + ^ 435s CREATE UNIQUE INDEX sfp_ididx ON pgsfp (id); 435s +ERROR: relation "pgsfp" does not exist 435s SELECT id, torsion_fp(m) AS f INTO pgtorsfp FROM pgmol; 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT id, torsion_fp(m) AS f INTO pgtorsfp FROM pgmol; 435s + ^ 435s SELECT id, atompair_fp(m) AS f INTO pgpairfp FROM pgmol; 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT id, atompair_fp(m) AS f INTO pgpairfp FROM pgmol; 435s + ^ 435s set rdkit.tanimoto_threshold=0.5; 435s set rdkit.dice_threshold=0.5; 435s SELECT 435s @@ -188,10 +167,9 @@ 435s (SELECT * FROM pgbfp ORDER BY id) AS t 435s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) % f 435s LIMIT 10; 435s - id | tanimoto_sml 435s -----+-------------- 435s -(0 rows) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 5: (SELECT * FROM pgbfp ORDER BY id) AS t 435s + ^ 435s SELECT 435s id, 435s dice_sml(rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol), f) 435s @@ -199,10 +177,9 @@ 435s (SELECT * FROM pgbfp ORDER BY id) AS t 435s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) % f 435s LIMIT 10; 435s - id | dice_sml 435s -----+---------- 435s -(0 rows) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 5: (SELECT * FROM pgbfp ORDER BY id) AS t 435s + ^ 435s SELECT 435s id, 435s tanimoto_sml(rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol), f) 435s @@ -210,20 +187,9 @@ 435s (SELECT * FROM pgbfp ORDER BY id) AS t 435s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) # f 435s LIMIT 10; 435s - id | tanimoto_sml 435s ---------+--------------------- 435s - 66722 | 0.3601036269430052 435s - 498250 | 0.3682983682983683 435s - 576770 | 0.35368421052631577 435s - 644427 | 0.3370165745856354 435s - 645921 | 0.36594202898550726 435s - 690546 | 0.402 435s - 698576 | 0.4226579520697168 435s - 714484 | 0.3830734966592428 435s - 771595 | 0.34393638170974156 435s - 788060 | 0.33386581469648563 435s -(10 rows) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 5: (SELECT * FROM pgbfp ORDER BY id) AS t 435s + ^ 435s SELECT 435s id, 435s dice_sml(rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol), f), 435s @@ -232,20 +198,9 @@ 435s (SELECT * FROM pgbfp ORDER BY id) AS t 435s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) # f 435s LIMIT 10; 435s - id | dice_sml | size 435s ---------+--------------------+------ 435s - 66722 | 0.5295238095238095 | 1024 435s - 498250 | 0.5383304940374787 | 1024 435s - 576770 | 0.5225505443234837 | 1024 435s - 644427 | 0.5041322314049587 | 1024 435s - 645921 | 0.5358090185676393 | 1024 435s - 690546 | 0.5734664764621968 | 1024 435s - 698576 | 0.5941807044410413 | 1024 435s - 714484 | 0.5539452495974235 | 1024 435s - 771595 | 0.5118343195266272 | 1024 435s - 788060 | 0.5005988023952096 | 1024 435s -(10 rows) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 6: (SELECT * FROM pgbfp ORDER BY id) AS t 435s + ^ 435s set rdkit.tanimoto_threshold=0.4; 435s SELECT 435s id, 435s @@ -254,11 +209,9 @@ 435s (SELECT * FROM pgsfp ORDER BY id) AS t 435s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)))'::mol, 1) % f 435s LIMIT 10; 435s - id | tanimoto_sml 435s ----------+-------------------- 435s - 3761688 | 0.4418604651162791 435s -(1 row) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 435s + ^ 435s SELECT 435s id, 435s dice_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)))'::mol, 1), f) 435s @@ -266,11 +219,9 @@ 435s (SELECT * FROM pgsfp ORDER BY id) AS t 435s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)))'::mol, 1) % f 435s LIMIT 10; 435s - id | dice_sml 435s ----------+-------------------- 435s - 3761688 | 0.6129032258064516 435s -(1 row) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 435s + ^ 435s SELECT 435s id, 435s tanimoto_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f) 435s @@ -278,15 +229,9 @@ 435s (SELECT * FROM pgsfp ORDER BY id) AS t 435s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1) # f 435s LIMIT 10; 435s - id | tanimoto_sml 435s -----------+--------------------- 435s - 902176 | 0.34782608695652173 435s - 2952787 | 0.36585365853658536 435s - 5281628 | 0.34615384615384615 435s - 10560368 | 0.4358974358974359 435s - 16196768 | 0.375 435s -(5 rows) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 435s + ^ 435s SELECT 435s id, 435s dice_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f) 435s @@ -294,93 +239,67 @@ 435s (SELECT * FROM pgsfp ORDER BY id) AS t 435s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1) # f 435s LIMIT 10; 435s - id | dice_sml 435s -----------+-------------------- 435s - 902176 | 0.5161290322580645 435s - 2952787 | 0.5357142857142857 435s - 5281628 | 0.5142857142857142 435s - 10560368 | 0.6071428571428571 435s - 16196768 | 0.5454545454545454 435s -(5 rows) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 435s + ^ 435s 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; 435s - sml 435s --------------------- 435s - 0.8846153846153846 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...dice_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), m... 435s + ^ 435s 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; 435s - sml 435s --------------------- 435s - 0.8846153846153846 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ..._sml(featmorgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f... 435s + ^ 435s 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; 435s - sml 435s --------------------- 435s - 0.8888888888888888 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...ce_sml(morganbv_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), m... 435s + ^ 435s 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; 435s - sml 435s --------------------- 435s - 0.9032258064516129 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...ml(featmorganbv_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f... 435s + ^ 435s select 'Cc1ccccc1'::mol@='c1ccccc1C'::mol; 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'Cc1ccccc1'::mol@='c1ccccc1C'::mol; 435s + ^ 435s select 'Cc1ccccc1'::mol@='c1ccccc1CC'::mol; 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'Cc1ccccc1'::mol@='c1ccccc1CC'::mol; 435s + ^ 435s select 'Cc1ccccc1'::mol@='c1cccnc1C'::mol; 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'Cc1ccccc1'::mol@='c1cccnc1C'::mol; 435s + ^ 435s select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCOCC1'),torsion_fp('OCC1CCOCC1')); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: function torsion_fp(unknown) does not exist 435s +LINE 1: select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCN... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCOCC1'),torsion_fp('NCC1CCOCC1')); 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: function torsion_fp(unknown) does not exist 435s +LINE 1: select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCN... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=add(torsion_fp('CCC1CCOCC1'),torsion_fp('OCC1CCOCC1')); 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: function torsion_fp(unknown) does not exist 435s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=add(torsion_fp('CCC1CCOCC1'),torsion_fp('NCC1CCOCC1')); 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: function torsion_fp(unknown) does not exist 435s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')); 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: function torsion_fp(unknown) does not exist 435s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCOCC1'),torsion_fp('OCC1CCOCC1')); 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: function torsion_fp(unknown) does not exist 435s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s select is_valid_ctab('chiral1.mol 435s ChemDraw04200416412D 435s 435s @@ -395,17 +314,15 @@ 435s 1 4 1 1 435s 1 5 1 0 435s M END'); 435s - is_valid_ctab 435s ---------------- 435s - t 435s -(1 row) 435s - 435s +ERROR: function is_valid_ctab(unknown) does not exist 435s +LINE 1: select is_valid_ctab('chiral1.mol 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s select is_valid_ctab('invalid'); 435s - is_valid_ctab 435s ---------------- 435s - f 435s -(1 row) 435s - 435s +ERROR: function is_valid_ctab(unknown) does not exist 435s +LINE 1: select is_valid_ctab('invalid'); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s select mol_from_ctab('chiral1.mol 435s ChemDraw04200416412D 435s 435s @@ -420,45 +337,22 @@ 435s 1 4 1 1 435s 1 5 1 0 435s M END'); 435s - mol_from_ctab 435s ----------------- 435s - C[C@](F)(Cl)Br 435s -(1 row) 435s - 435s +ERROR: function mol_from_ctab(unknown) does not exist 435s +LINE 1: select mol_from_ctab('chiral1.mol 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s -- mol_to_ctab() - suppress auto-generation of depiction. 435s select mol_to_ctab(mol('CCC'), false); 435s - mol_to_ctab 435s ------------------------------------------------------------------------ 435s - + 435s - RDKit 2D + 435s - + 435s - 3 2 0 0 0 0 0 0 0 0999 V2000 + 435s - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - 1 2 1 0 + 435s - 2 3 1 0 + 435s - M END + 435s - 435s -(1 row) 435s - 435s +ERROR: function mol(unknown) does not exist 435s +LINE 1: select mol_to_ctab(mol('CCC'), false); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s -- mol_to_ctab() - with auto-generated depiction. 435s select mol_to_ctab(mol('CCC')); 435s - mol_to_ctab 435s ------------------------------------------------------------------------ 435s - + 435s - RDKit 2D + 435s - + 435s - 3 2 0 0 0 0 0 0 0 0999 V2000 + 435s - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - 1 2 1 0 + 435s - 2 3 1 0 + 435s - M END + 435s - 435s -(1 row) 435s - 435s +ERROR: function mol(unknown) does not exist 435s +LINE 1: select mol_to_ctab(mol('CCC')); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s -- mol_to_ctab() - should preserve existing/input depiction. Note the 435s -- extra 'true' parameter to 'mol_from_ctab()' that forces the cartridge 435s -- to preserve the input conformer. Otherwise the conformer will be lost. 435s @@ -476,164 +370,348 @@ 435s 1 4 1 1 435s 1 5 1 0 435s M END', true)); 435s - mol_to_ctab 435s ------------------------------------------------------------------------ 435s - + 435s - RDKit 2D + 435s - + 435s - 5 4 0 0 0 0 0 0 0 0999 V2000 + 435s - -0.0141 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - 0.8109 0.0553 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - -0.4266 0.7697 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - -0.0141 -0.7697 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - -0.8109 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - 1 2 1 0 + 435s - 1 3 1 0 + 435s - 1 4 1 0 + 435s - 1 5 1 6 + 435s - M END + 435s - 435s -(1 row) 435s - 435s +ERROR: function mol_from_ctab(unknown, boolean) does not exist 435s +LINE 1: select mol_to_ctab(mol_from_ctab('chiral1.mol 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +-- mol_to_ctab() - force v3000. 435s +select mol_to_ctab(mol('CCC'), false, true); 435s +ERROR: function mol(unknown) does not exist 435s +LINE 1: select mol_to_ctab(mol('CCC'), false, true); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +select mol_to_v3kctab(mol('CCC'), false); 435s +ERROR: function mol(unknown) does not exist 435s +LINE 1: select mol_to_v3kctab(mol('CCC'), false); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s select all_values_lt(torsion_fp('c1ccccc1C'::mol),2); 435s - all_values_lt 435s ---------------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select all_values_lt(torsion_fp('c1ccccc1C'::mol),2); 435s + ^ 435s select all_values_lt(torsion_fp('c1ccccc1C'::mol),3); 435s - all_values_lt 435s ---------------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select all_values_lt(torsion_fp('c1ccccc1C'::mol),3); 435s + ^ 435s select all_values_gt(torsion_fp('c1ccccc1C'::mol),1); 435s - all_values_gt 435s ---------------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select all_values_gt(torsion_fp('c1ccccc1C'::mol),1); 435s + ^ 435s select all_values_gt(torsion_fp('c1ccccc1C'::mol),2); 435s - all_values_gt 435s ---------------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select all_values_gt(torsion_fp('c1ccccc1C'::mol),2); 435s + ^ 435s select is_valid_mol_pkl('foo'::bytea); 435s - is_valid_mol_pkl 435s ------------------- 435s - f 435s -(1 row) 435s - 435s +ERROR: function is_valid_mol_pkl(bytea) does not exist 435s +LINE 1: select is_valid_mol_pkl('foo'::bytea); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s select is_valid_mol_pkl(mol_to_pkl('c1ccccc1'::mol)); 435s - is_valid_mol_pkl 435s ------------------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select is_valid_mol_pkl(mol_to_pkl('c1ccccc1'::mol)); 435s + ^ 435s select mol_from_pkl(mol_to_pkl('c1ccccc1'::mol)); 435s - mol_from_pkl 435s --------------- 435s - c1ccccc1 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select mol_from_pkl(mol_to_pkl('c1ccccc1'::mol)); 435s + ^ 435s select tanimoto_sml(morganbv_fp('c1ccccn1'::mol),morganbv_fp('c1ccccc1'::mol)); 435s - tanimoto_sml 435s --------------------- 435s - 0.3333333333333333 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select tanimoto_sml(morganbv_fp('c1ccccn1'::mol),morganbv_fp... 435s + ^ 435s select tanimoto_sml(bfp_from_binary_text(bfp_to_binary_text(morganbv_fp('c1ccccn1'::mol))), 435s bfp_from_binary_text(bfp_to_binary_text(morganbv_fp('c1ccccc1'::mol)))); 435s - tanimoto_sml 435s --------------------- 435s - 0.3333333333333333 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...nary_text(bfp_to_binary_text(morganbv_fp('c1ccccn1'::mol))), 435s + ^ 435s -- GitHub issue 9 435s 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; 435s - mol 435s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 435s - 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 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...1C98C42C24C89C1CC8C4C1C%122C27C4%11C76C65C3CC6C7C4C12'::mol; 435s + ^ 435s -- chiral matching 435s +set rdkit.do_chiral_sss=false; 435s select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 435s - match 435s -------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 435s + ^ 435s select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 435s - match 435s -------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 435s + ^ 435s select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 435s - match 435s -------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 435s + ^ 435s set rdkit.do_chiral_sss=true; 435s select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 435s - match 435s -------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 435s + ^ 435s select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 435s - match 435s -------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 435s + ^ 435s select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 435s - match 435s -------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 435s + ^ 435s +set rdkit.do_chiral_sss=false; 435s +-- github #2790 435s set rdkit.do_chiral_sss=false; 435s +select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 435s + ^ 435s +select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 435s + ^ 435s +select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 435s + ^ 435s +select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 435s + ^ 435s +select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 435s + ^ 435s +select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 435s + ^ 435s +set rdkit.do_chiral_sss=true; 435s +select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 435s + ^ 435s +select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 435s + ^ 435s +select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 435s + ^ 435s +select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 435s + ^ 435s +select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 435s + ^ 435s +select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 435s + ^ 435s +set rdkit.do_chiral_sss=false; 435s +-- Enhanced stereo 435s +set rdkit.do_chiral_sss=false; 435s +set rdkit.do_enhanced_stereo_sss=false; /* has no effect when do_chiral_sss is false */ 435s +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; 435s +ERROR: type "mol" does not exist 435s +LINE 2: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 435s + ^ 435s +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; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 435s + ^ 435s +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; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 435s + ^ 435s +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; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 435s + ^ 435s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 435s + ^ 435s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 435s + ^ 435s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 435s + ^ 435s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 435s + ^ 435s +set rdkit.do_enhanced_stereo_sss=true; /* has no effect when do_chiral_sss is false */ 435s +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; 435s +ERROR: type "mol" does not exist 435s +LINE 2: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 435s + ^ 435s +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; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 435s + ^ 435s +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; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 435s + ^ 435s +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; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 435s + ^ 435s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 435s + ^ 435s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 435s + ^ 435s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 435s + ^ 435s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 435s + ^ 435s +set rdkit.do_chiral_sss=true; 435s +set rdkit.do_enhanced_stereo_sss=false; 435s +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; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 435s + ^ 435s +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; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 435s + ^ 435s +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; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 435s + ^ 435s +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; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 435s + ^ 435s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 435s + ^ 435s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 435s + ^ 435s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 435s + ^ 435s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 435s + ^ 435s +set rdkit.do_enhanced_stereo_sss=true; /* now we expect to see an effect */ 435s +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; 435s +ERROR: type "mol" does not exist 435s +LINE 2: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 435s + ^ 435s +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; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 435s + ^ 435s +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; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 435s + ^ 435s +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; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 435s + ^ 435s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 435s + ^ 435s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 435s + ^ 435s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 435s + ^ 435s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 435s + ^ 435s +set rdkit.do_chiral_sss=false; 435s +set rdkit.do_enhanced_stereo_sss=false; 435s +-- forcing chiral queries 435s +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); 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol,'C[C@@... 435s + ^ 435s +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); 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol,'C[C@@... 435s + ^ 435s +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); 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol,'C[C@@... 435s + ^ 435s +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); 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol,'C[C@@... 435s + ^ 435s -- substructure counts 435s select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol); 435s - substruct_count 435s ------------------ 435s - 1 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol); 435s + ^ 435s select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol,false); 435s - substruct_count 435s ------------------ 435s - 2 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol,false... 435s + ^ 435s +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); 435s +ERROR: type "mol" does not exist 435s +LINE 1: ..._count('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccc... 435s + ^ 435s +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); 435s +ERROR: type "mol" does not exist 435s +LINE 1: ..._count('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccc... 435s + ^ 435s +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); 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccc... 435s + ^ 435s +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); 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccc... 435s + ^ 435s +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); 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccc... 435s + ^ 435s +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); 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccc... 435s + ^ 435s -- special queries 435s select 'c1ccc[nH]1'::mol@>mol_from_smiles('c1cccn1[H]') as match; 435s - match 435s -------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'c1ccc[nH]1'::mol@>mol_from_smiles('c1cccn1[H]') as m... 435s + ^ 435s select 'c1cccn1C'::mol@>mol_from_smiles('c1cccn1[H]') as match; 435s - match 435s -------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'c1cccn1C'::mol@>mol_from_smiles('c1cccn1[H]') as mat... 435s + ^ 435s select 'c1ccc[nH]1'::mol@>qmol_from_smiles('c1cccn1[H]') as match; 435s - match 435s -------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'c1ccc[nH]1'::mol@>qmol_from_smiles('c1cccn1[H]') as ... 435s + ^ 435s select 'c1cccn1C'::mol@>qmol_from_smiles('c1cccn1[H]') as match; 435s - match 435s -------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'c1cccn1C'::mol@>qmol_from_smiles('c1cccn1[H]') as ma... 435s + ^ 435s select 'c1ccc[nH]1'::mol@>mol_from_ctab('query 435s Mrv0541 04021509592D 435s 435s @@ -651,11 +729,9 @@ 435s 3 4 1 0 0 0 0 435s 1 6 1 0 0 0 0 435s M END') as match; 435s - match 435s -------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'c1ccc[nH]1'::mol@>mol_from_ctab('query 435s + ^ 435s select 'c1cccn1C'::mol@>mol_from_ctab('query 435s Mrv0541 04021509592D 435s 435s @@ -673,11 +749,9 @@ 435s 3 4 1 0 0 0 0 435s 1 6 1 0 0 0 0 435s M END') as match; 435s - match 435s -------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'c1cccn1C'::mol@>mol_from_ctab('query 435s + ^ 435s select 'c1ccc[nH]1'::mol@>qmol_from_ctab('query 435s Mrv0541 04021509592D 435s 435s @@ -695,11 +769,9 @@ 435s 3 4 1 0 0 0 0 435s 1 6 1 0 0 0 0 435s M END') as match; 435s - match 435s -------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'c1ccc[nH]1'::mol@>qmol_from_ctab('query 435s + ^ 435s select 'c1cccn1C'::mol@>qmol_from_ctab('query 435s Mrv0541 04021509592D 435s 435s @@ -717,162 +789,358 @@ 435s 3 4 1 0 0 0 0 435s 1 6 1 0 0 0 0 435s M END') as match; 435s - match 435s -------- 435s - f 435s -(1 row) 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'c1cccn1C'::mol@>qmol_from_ctab('query 435s + ^ 435s +-- github #4787: 435s +select mol_to_smarts(qmol_from_ctab('query 435s + Mrv0541 04021509592D 435s + 435s + 6 6 0 0 0 0 999 V2000 435s + -0.2652 0.7248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 435s + -0.9796 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 435s + -0.9796 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 435s + 0.4493 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 435s + 0.4493 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 435s + -0.2652 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 435s + 1 2 1 0 0 0 0 435s + 2 3 2 0 0 0 0 435s + 4 5 2 0 0 0 0 435s + 1 5 1 0 0 0 0 435s + 3 4 1 0 0 0 0 435s + 1 6 1 0 0 0 0 435s +M END')); 435s +ERROR: function qmol_from_ctab(unknown) does not exist 435s +LINE 1: select mol_to_smarts(qmol_from_ctab('query 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +select mol_to_smarts(qmol_from_ctab('query 435s + Mrv0541 04021509592D 435s 435s + 6 6 0 0 0 0 999 V2000 435s + -0.2652 0.7248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 435s + -0.9796 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 435s + -0.9796 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 435s + 0.4493 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 435s + 0.4493 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 435s + -0.2652 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 435s + 1 2 4 0 0 0 0 435s + 2 3 4 0 0 0 0 435s + 4 5 4 0 0 0 0 435s + 1 5 4 0 0 0 0 435s + 3 4 4 0 0 0 0 435s + 1 6 1 0 0 0 0 435s +M END')); 435s +ERROR: function qmol_from_ctab(unknown) does not exist 435s +LINE 1: select mol_to_smarts(qmol_from_ctab('query 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +select mol_to_smarts(qmol_from_ctab('Boronate acid/ester(aryl) 435s + SciTegic12012112112D 435s + 435s + 5 4 0 0 0 0 999 V2000 435s + 1.7243 -2.7324 0.0000 A 0 0 435s + 2.7559 -2.1456 0.0000 C 0 0 435s + 3.7808 -2.7324 0.0000 B 0 0 435s + 4.8057 -2.1456 0.0000 O 0 0 435s + 3.7808 -3.9190 0.0000 O 0 0 435s + 1 2 4 0 0 1 0 435s + 2 3 1 0 435s + 3 4 1 0 435s + 3 5 1 0 435s +M END')); 435s +ERROR: function qmol_from_ctab(unknown) does not exist 435s +LINE 1: select mol_to_smarts(qmol_from_ctab('Boronate acid/ester(ary... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +select mol_to_smarts(qmol_from_smiles('c:c')); 435s +ERROR: function qmol_from_smiles(unknown) does not exist 435s +LINE 1: select mol_to_smarts(qmol_from_smiles('c:c')); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +select mol_to_smarts(qmol_from_smiles('C1=CC=CC=C1')); 435s +ERROR: function qmol_from_smiles(unknown) does not exist 435s +LINE 1: select mol_to_smarts(qmol_from_smiles('C1=CC=CC=C1')); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s -- mol_adjust_query_properties 435s select 'C1CC1OC'::mol @> 'C1CC1O*'::mol; 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1CC1OC'::mol @> 'C1CC1O*'::mol; 435s + ^ 435s select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O... 435s + ^ 435s select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol,'{"makeDummiesQueries":false}'); 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O... 435s + ^ 435s select 'CC1CC1OC'::mol @> 'C1CC1O*'::mol; 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'CC1CC1OC'::mol @> 'C1CC1O*'::mol; 435s + ^ 435s select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol); 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1... 435s + ^ 435s select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol,'{"adjustDegree":false}'); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1... 435s + ^ 435s select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1CC1CO*'::mol); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1... 435s + ^ 435s select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1CC1CO*'::mol,'{"adjustDegreeFlags":"IGNOREDUMMIES"}'); 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1... 435s + ^ 435s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 435s + ^ 435s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORENONE"}'); 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 435s + ^ 435s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNOREALL"}'); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 435s + ^ 435s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORECHAINS"}'); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 435s + ^ 435s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS"}'); 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 435s + ^ 435s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS|IGNORECHAINS"}'); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 435s + ^ 435s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol); 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 435s + ^ 435s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORENONE"}'); 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 435s + ^ 435s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNOREALL"}'); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 435s + ^ 435s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORECHAINS"}'); 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 435s + ^ 435s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS"}'); 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 435s + ^ 435s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS|IGNORECHAINS"}'); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 435s + ^ 435s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"bogus"}'); 435s -ERROR: bad which string provided 'BOGUS' 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 435s + ^ 435s select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol); 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties... 435s + ^ 435s select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegree":false}'); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties... 435s + ^ 435s select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegree":false,"adjustHeavyDegree":true}'); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties... 435s + ^ 435s +select mol_to_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::mol)); 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...to_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::mol)); 435s + ^ 435s +select mol_to_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::qmol)); 435s +ERROR: type "qmol" does not exist 435s +LINE 1: ...o_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::qmol)); 435s + ^ 435s -- CXSmiles 435s -SELECT mol_to_smiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:4,5|')); 435s - mol_to_smiles 435s ------------------------------- 435s - C[C@H](F)[C@H](C)[C@@H](C)Br 435s -(1 row) 435s - 435s -SELECT mol_to_cxsmiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:4,5|')); 435s - mol_to_cxsmiles 435s -------------------------------------------- 435s - C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:4,5| 435s -(1 row) 435s - 435s +SELECT mol_to_smiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 435s +ERROR: function mol_from_smiles(unknown) does not exist 435s +LINE 1: SELECT mol_to_smiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +SELECT mol_to_cxsmiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 435s +ERROR: function mol_from_smiles(unknown) does not exist 435s +LINE 1: SELECT mol_to_cxsmiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +SELECT mol_to_cxsmarts(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 435s +ERROR: function mol_from_smiles(unknown) does not exist 435s +LINE 1: SELECT mol_to_cxsmarts(mol_from_smiles('C[C@H](F)[C@H](C)[C@... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +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|')); 435s +ERROR: function qmol_from_smarts(unknown) does not exist 435s +LINE 1: SELECT mol_to_cxsmarts(qmol_from_smarts('C[C@H]([F,Cl,Br])[C... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +-- CXSmiles from mol_out 435s +SELECT mol_out(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 435s +ERROR: function mol_from_smiles(unknown) does not exist 435s +LINE 1: SELECT mol_out(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +-- github #3688: bad input to qmol_from_ctab() crashes db 435s +select qmol_from_ctab('a'::cstring,false); 435s +ERROR: function qmol_from_ctab(cstring, boolean) does not exist 435s +LINE 1: select qmol_from_ctab('a'::cstring,false); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +-- github #3689: bad input to qmol_from_smiles() crashes db 435s +select qmol_from_smiles('a'::cstring); 435s +ERROR: function qmol_from_smiles(cstring) does not exist 435s +LINE 1: select qmol_from_smiles('a'::cstring); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +select qmol_from_smiles('C1C'::cstring); 435s +ERROR: function qmol_from_smiles(cstring) does not exist 435s +LINE 1: select qmol_from_smiles('C1C'::cstring); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +-- casting from mol to qmol 435s +select mol_from_smiles('C=C')::qmol; 435s +ERROR: type "qmol" does not exist 435s +LINE 1: select mol_from_smiles('C=C')::qmol; 435s + ^ 435s +-- github #5095: cannot restore molecule 435s +select mol_in('c1cccc'::cstring); 435s +ERROR: function mol_in(cstring) does not exist 435s +LINE 1: select mol_in('c1cccc'::cstring); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +select mol_in('c1cccc1'::cstring); 435s +ERROR: function mol_in(cstring) does not exist 435s +LINE 1: select mol_in('c1cccc1'::cstring); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +select mol_in('c1co(C)cc1'::cstring); 435s +ERROR: function mol_in(cstring) does not exist 435s +LINE 1: select mol_in('c1co(C)cc1'::cstring); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +select mol_in('c1cccc'::cstring); 435s +ERROR: function mol_in(cstring) does not exist 435s +LINE 1: select mol_in('c1cccc'::cstring); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +select mol_in('CN(=O)=O'::cstring); 435s +ERROR: function mol_in(cstring) does not exist 435s +LINE 1: select mol_in('CN(=O)=O'::cstring); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +select 'CN(=O)=O'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'CN(=O)=O'::mol; 435s + ^ 435s +select 'c1cccc1'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'c1cccc1'::mol; 435s + ^ 435s +select 'c1co(C)cc1'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'c1co(C)cc1'::mol; 435s + ^ 435s +select mol_in('c1cccc1'::cstring) @> '[r5]'::qmol; 435s +ERROR: function mol_in(cstring) does not exist 435s +LINE 1: select mol_in('c1cccc1'::cstring) @> '[r5]'::qmol; 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +select 'c1cccc1'::mol @> '[r5]'::qmol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'c1cccc1'::mol @> '[r5]'::qmol; 435s + ^ 435s +select mol_in('Cc1ccc2c(c1)-n1-c(=O)c=cc(=O)-n-2-c2cc(C)ccc2-1'); 435s +ERROR: function mol_in(unknown) does not exist 435s +LINE 1: select mol_in('Cc1ccc2c(c1)-n1-c(=O)c=cc(=O)-n-2-c2cc(C)ccc2... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +select 'c1cccc1'::text::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'c1cccc1'::text::mol; 435s + ^ 435s +select 'c1cccc1'::varchar::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'c1cccc1'::varchar::mol; 435s + ^ 435s +select mol_from_smiles('CCN(=O)=O') @> 'CN(=O)=O'; 435s +ERROR: function mol_from_smiles(unknown) does not exist 435s +LINE 1: select mol_from_smiles('CCN(=O)=O') @> 'CN(=O)=O'; 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +-- github #6002: molcmp failure 435s +select mol_cmp(mol_from_ctab(' 435s + Mrv2211 02092314292D 435s + 435s + 5 4 0 0 0 0 999 V2000 435s + 0.0000 3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 435s + 0.7145 4.0145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 435s + 1.4290 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 435s + 1.1270 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 435s + 0.3020 4.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 435s + 1 2 6 0 0 0 0 435s + 2 3 2 0 0 0 0 435s + 2 4 2 0 0 0 0 435s + 2 5 6 0 0 0 0 435s +M END'),mol_from_ctab(' 435s + Mrv2211 02092314292D 435s + 435s + 5 4 0 0 0 0 999 V2000 435s + 0.0000 3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 435s + 0.7145 4.0145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 435s + 1.4290 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 435s + 1.1270 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 435s + 0.3020 4.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 435s + 1 2 6 0 0 0 0 435s + 2 3 2 0 0 0 0 435s + 2 4 2 0 0 0 0 435s + 2 5 6 0 0 0 0 435s +M END')); 435s +ERROR: function mol_from_ctab(unknown) does not exist 435s +LINE 1: select mol_cmp(mol_from_ctab(' 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s +-- mol properties being properly serialized 435s +select 'COC1=NNC=C1 |LN:1:1.3|'::mol; 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'COC1=NNC=C1 |LN:1:1.3|'::mol; 435s + ^ 435s +-- bond properties all preserved 435s +select mol_to_v3kctab(mol_from_ctab(' 435s + Mrv2211 09062306242D 435s + 435s + 0 0 0 0 0 999 V3000 435s +M V30 BEGIN CTAB 435s +M V30 COUNTS 5 3 0 0 0 435s +M V30 BEGIN ATOM 435s +M V30 1 C -7.7917 4.0833 0 0 435s +M V30 2 C -6.458 4.8533 0 0 435s +M V30 3 C -5.1243 4.0833 0 0 435s +M V30 4 * -6.458 4.34 0 0 435s +M V30 5 C -5.303 6.3405 0 0 435s +M V30 END ATOM 435s +M V30 BEGIN BOND 435s +M V30 1 1 1 2 435s +M V30 2 2 2 3 435s +M V30 3 1 4 5 ENDPTS=(3 1 2 3) ATTACH=ANY 435s +M V30 END BOND 435s +M V30 END CTAB 435s +M END')); 435s +ERROR: function mol_from_ctab(unknown) does not exist 435s +LINE 1: select mol_to_v3kctab(mol_from_ctab(' 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s diff -U3 /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/props.out /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/props.out 435s --- /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/props.out 2023-12-05 19:34:32.000000000 +0000 435s +++ /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/props.out 2024-11-23 20:56:43.264225076 +0000 435s @@ -1,341 +1,228 @@ 435s SET extra_float_digits=0; 435s SELECT mol_amw('c1ccccc1'::mol) mol_amw; 435s - mol_amw 435s ---------- 435s - 78.114 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_amw('c1ccccc1'::mol) mol_amw; 435s + ^ 435s SELECT mol_exactmw('c1ccccc1'::mol) mol_exactmw; 435s - mol_exactmw 435s -------------- 435s - 78.047 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_exactmw('c1ccccc1'::mol) mol_exactmw; 435s + ^ 435s SELECT mol_logp('c1ccccc1'::mol) mol_logp; 435s - mol_logp 435s ----------- 435s - 1.6866 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_logp('c1ccccc1'::mol) mol_logp; 435s + ^ 435s SELECT mol_hba('c1ccccc1'::mol) mol_hba; 435s - mol_hba 435s ---------- 435s - 0 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_hba('c1ccccc1'::mol) mol_hba; 435s + ^ 435s SELECT mol_hbd('c1ccccc1'::mol) mol_hbd; 435s - mol_hbd 435s ---------- 435s - 0 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_hbd('c1ccccc1'::mol) mol_hbd; 435s + ^ 435s SELECT mol_hba('c1ccncc1'::mol) mol_hba; 435s - mol_hba 435s ---------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_hba('c1ccncc1'::mol) mol_hba; 435s + ^ 435s SELECT mol_hbd('c1ccncc1'::mol) mol_hbd; 435s - mol_hbd 435s ---------- 435s - 0 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_hbd('c1ccncc1'::mol) mol_hbd; 435s + ^ 435s SELECT mol_hbd('c1ccncc1O'::mol) mol_hbd; 435s - mol_hbd 435s ---------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_hbd('c1ccncc1O'::mol) mol_hbd; 435s + ^ 435s SELECT mol_hba('c1ccncc1O'::mol) mol_hba; 435s - mol_hba 435s ---------- 435s - 2 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_hba('c1ccncc1O'::mol) mol_hba; 435s + ^ 435s SELECT mol_logp('c1ccncc1O'::mol) mol_logp; 435s - mol_logp 435s ----------- 435s - 0.7872 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_logp('c1ccncc1O'::mol) mol_logp; 435s + ^ 435s SELECT mol_chi0n('c1ccccc1O'::mol) v; 435s - v 435s ---------- 435s - 3.83396 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_chi0n('c1ccccc1O'::mol) v; 435s + ^ 435s SELECT mol_chi1n('c1ccccc1O'::mol) v; 435s - v 435s ---------- 435s - 2.13429 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_chi1n('c1ccccc1O'::mol) v; 435s + ^ 435s SELECT mol_chi2n('c1ccccc1O'::mol) v; 435s - v 435s ---------- 435s - 1.33555 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_chi2n('c1ccccc1O'::mol) v; 435s + ^ 435s SELECT mol_chi3n('c1ccccc1O'::mol) v; 435s - v 435s ----------- 435s - 0.756194 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_chi3n('c1ccccc1O'::mol) v; 435s + ^ 435s SELECT mol_chi4n('c1ccccc1O'::mol) v; 435s - v 435s ----------- 435s - 0.427994 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_chi4n('c1ccccc1O'::mol) v; 435s + ^ 435s SELECT mol_chi0v('c1ccccc1O'::mol) v; 435s - v 435s ---------- 435s - 3.83396 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_chi0v('c1ccccc1O'::mol) v; 435s + ^ 435s SELECT mol_chi1v('c1ccccc1O'::mol) v; 435s - v 435s ---------- 435s - 2.13429 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_chi1v('c1ccccc1O'::mol) v; 435s + ^ 435s SELECT mol_chi2v('c1ccccc1O'::mol) v; 435s - v 435s ---------- 435s - 1.33555 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_chi2v('c1ccccc1O'::mol) v; 435s + ^ 435s SELECT mol_chi3v('c1ccccc1O'::mol) v; 435s - v 435s ----------- 435s - 0.756194 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_chi3v('c1ccccc1O'::mol) v; 435s + ^ 435s SELECT mol_chi4v('c1ccccc1O'::mol) v; 435s - v 435s ----------- 435s - 0.427994 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_chi4v('c1ccccc1O'::mol) v; 435s + ^ 435s SELECT mol_kappa1('C12CC2C3CC13'::mol) v; 435s - v 435s ---------- 435s - 2.34375 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_kappa1('C12CC2C3CC13'::mol) v; 435s + ^ 435s SELECT mol_kappa2('CC(C)C1CCC(C)CCC1'::mol) v; 435s - v 435s ---------- 435s - 4.13265 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_kappa2('CC(C)C1CCC(C)CCC1'::mol) v; 435s + ^ 435s SELECT mol_kappa3('CC(C)C1CCC(C)CCC1'::mol) v; 435s - v 435s ---------- 435s - 2.84444 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_kappa3('CC(C)C1CCC(C)CCC1'::mol) v; 435s + ^ 435s SELECT mol_numspiroatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 435s - v 435s ---- 435s - 1 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_numspiroatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 435s + ^ 435s SELECT mol_numbridgeheadatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 435s - v 435s ---- 435s - 2 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...ELECT mol_numbridgeheadatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 435s + ^ 435s SELECT mol_numspiroatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 435s - v 435s ---- 435s - 0 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_numspiroatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 435s + ^ 435s SELECT mol_numbridgeheadatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 435s - v 435s ---- 435s - 2 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...ECT mol_numbridgeheadatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 435s + ^ 435s SELECT mol_phi('CC(C)(C)C(C)C'::mol) v; 435s - v 435s ---------- 435s - 1.85185 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_phi('CC(C)(C)C(C)C'::mol) v; 435s + ^ 435s SELECT mol_hallkieralpha('CC(O)(C)C(C)C'::mol) v; 435s - v 435s -------- 435s - -0.04 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_hallkieralpha('CC(O)(C)C(C)C'::mol) v; 435s + ^ 435s SELECT mol_numamidebonds('O=C(C)NC'::mol) v; 435s - v 435s ---- 435s - 1 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_numamidebonds('O=C(C)NC'::mol) v; 435s + ^ 435s -- Mol formula tests - SQL equivalents of tests in testMolDescriptors.py. 435s select mol_formula('[2H]C([3H])O'::mol); 435s - mol_formula 435s -------------- 435s - CH4O 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select mol_formula('[2H]C([3H])O'::mol); 435s + ^ 435s -- separateIsotopes = true 435s select mol_formula('[2H]C([3H])O'::mol, true); 435s - mol_formula 435s -------------- 435s - CH2DTO 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select mol_formula('[2H]C([3H])O'::mol, true); 435s + ^ 435s -- abbreviateHIsotopes = false 435s select mol_formula('[2H]C([3H])O'::mol, true, false); 435s - mol_formula 435s --------------- 435s - CH2[2H][3H]O 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select mol_formula('[2H]C([3H])O'::mol, true, false); 435s + ^ 435s -- 435s select mol_formula('[2H][13CH2]CO'::mol); 435s - mol_formula 435s -------------- 435s - C2H6O 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select mol_formula('[2H][13CH2]CO'::mol); 435s + ^ 435s select mol_formula('[2H][13CH2]CO'::mol, true); 435s - mol_formula 435s -------------- 435s - C[13C]H5DO 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select mol_formula('[2H][13CH2]CO'::mol, true); 435s + ^ 435s select mol_formula('[2H][13CH2]CO'::mol, true, false); 435s - mol_formula 435s ---------------- 435s - C[13C]H5[2H]O 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select mol_formula('[2H][13CH2]CO'::mol, true, false); 435s + ^ 435s -- 435s SELECT mol_numrotatablebonds('CCC'::mol) mol_numrotatablebonds; 435s - mol_numrotatablebonds 435s ------------------------ 435s - 0 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_numrotatablebonds('CCC'::mol) mol_numrotatablebon... 435s + ^ 435s SELECT mol_numrotatablebonds('CCCC'::mol) mol_numrotatablebonds; 435s - mol_numrotatablebonds 435s ------------------------ 435s - 1 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_numrotatablebonds('CCCC'::mol) mol_numrotatablebo... 435s + ^ 435s -- mol_from_smiles() shouldn't be necessary, but there's an RDKit bug (#5104) 435s SELECT mol_numrotatablebonds(mol_from_smiles('c1ccccc1c1ccc(CCC)cc1')) mol_numrotatablebonds; 435s - mol_numrotatablebonds 435s ------------------------ 435s - 3 435s -(1 row) 435s - 435s +ERROR: function mol_from_smiles(unknown) does not exist 435s +LINE 1: SELECT mol_numrotatablebonds(mol_from_smiles('c1ccccc1c1ccc(... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT mol_numheavyatoms('CCC'::mol) val; 435s - val 435s ------ 435s - 3 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_numheavyatoms('CCC'::mol) val; 435s + ^ 435s SELECT mol_numatoms('CCC'::mol) val; 435s - val 435s ------ 435s - 11 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_numatoms('CCC'::mol) val; 435s + ^ 435s SELECT mol_numheteroatoms('CCC'::mol) val; 435s - val 435s ------ 435s - 0 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_numheteroatoms('CCC'::mol) val; 435s + ^ 435s SELECT mol_numheteroatoms('CCO'::mol) val; 435s - val 435s ------ 435s - 1 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_numheteroatoms('CCO'::mol) val; 435s + ^ 435s SELECT mol_tpsa('CCC'::mol) val; 435s - val 435s ------ 435s - 0 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_tpsa('CCC'::mol) val; 435s + ^ 435s SELECT mol_tpsa('CCO'::mol) val; 435s - val 435s -------- 435s - 20.23 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_tpsa('CCO'::mol) val; 435s + ^ 435s SELECT mol_labuteasa('CCC'::mol) val; 435s - val 435s ---------- 435s - 21.4691 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_labuteasa('CCC'::mol) val; 435s + ^ 435s SELECT mol_numrings('CCC'::mol) val; 435s - val 435s ------ 435s - 0 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_numrings('CCC'::mol) val; 435s + ^ 435s SELECT mol_numrings('C1CC1'::mol) val; 435s - val 435s ------ 435s - 1 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_numrings('C1CC1'::mol) val; 435s + ^ 435s SELECT mol_murckoscaffold('c1ccccc1CCC'::mol) val; 435s - val 435s ----------- 435s - c1ccccc1 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_murckoscaffold('c1ccccc1CCC'::mol) val; 435s + ^ 435s SELECT mol_murckoscaffold('CSC(C)=O'::mol) is NULL; 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT mol_murckoscaffold('CSC(C)=O'::mol) is NULL; 435s + ^ 435s SELECT substring(mol_to_svg('CCO'::mol)::text,1,120) svg; 435s - svg 435s ---------------------------------------------- 435s - + 435s - + 435s - + 435s - = 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 435s - count 435s -------- 435s - 742 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE 435s + ^ 435s SELECT count(*) FROM pgmol WHERE 435s m > 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 435s - count 435s -------- 435s - 742 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE 435s + ^ 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=on; 435s SET enable_seqscan=off; 435s SELECT * FROM pgmol WHERE 435s m = 'Clc1nccnc1NN=Cc1ccc(Br)cc1'; 435s - id | m 435s ----------+---------------------------- 435s - 2842150 | Clc1nccnc1NN=Cc1ccc(Br)cc1 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT * FROM pgmol WHERE 435s + ^ 435s SELECT count(*) FROM pgmol WHERE 435s m < 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 435s - count 435s -------- 435s - 258 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE 435s + ^ 435s SELECT count(*) FROM pgmol WHERE 435s m <= 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 435s - count 435s -------- 435s - 258 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE 435s + ^ 435s SELECT count(*) FROM pgmol WHERE 435s m = 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 435s - count 435s -------- 435s - 0 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE 435s + ^ 435s SELECT count(*) FROM pgmol WHERE 435s m >= 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 435s - count 435s -------- 435s - 742 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE 435s + ^ 435s SELECT count(*) FROM pgmol WHERE 435s m > 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 435s - count 435s -------- 435s - 742 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE 435s + ^ 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=on; 435s SET enable_seqscan=on; 435s DROP INDEX molidx; 435s +ERROR: index "molidx" does not exist 435s CREATE INDEX fpidx ON pgbfp (f); 435s +ERROR: relation "pgbfp" does not exist 435s SET enable_indexscan=off; 435s SET enable_bitmapscan=off; 435s SET enable_seqscan=on; 435s SELECT * FROM pgbfp WHERE 435s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 435s - id | f | maccsf 435s -----+---+-------- 435s -(0 rows) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 1: SELECT * FROM pgbfp WHERE 435s + ^ 435s SELECT count(*) FROM pgbfp WHERE 435s f < rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 435s - count 435s -------- 435s - 31 435s -(1 row) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 1: SELECT count(*) FROM pgbfp WHERE 435s + ^ 435s SELECT count(*) FROM pgbfp WHERE 435s f <= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 435s - count 435s -------- 435s - 31 435s -(1 row) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 1: SELECT count(*) FROM pgbfp WHERE 435s + ^ 435s SELECT count(*) FROM pgbfp WHERE 435s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 435s - count 435s -------- 435s - 0 435s -(1 row) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 1: SELECT count(*) FROM pgbfp WHERE 435s + ^ 435s SELECT count(*) FROM pgbfp WHERE 435s f >= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 435s - count 435s -------- 435s - 969 435s -(1 row) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 1: SELECT count(*) FROM pgbfp WHERE 435s + ^ 435s SELECT count(*) FROM pgbfp WHERE 435s f > rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 435s - count 435s -------- 435s - 969 435s -(1 row) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 1: SELECT count(*) FROM pgbfp WHERE 435s + ^ 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=on; 435s SET enable_seqscan=off; 435s SELECT * FROM pgbfp WHERE 435s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 435s - id | f | maccsf 435s -----+---+-------- 435s -(0 rows) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 1: SELECT * FROM pgbfp WHERE 435s + ^ 435s SELECT count(*) FROM pgbfp WHERE 435s f < rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 435s - count 435s -------- 435s - 31 435s -(1 row) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 1: SELECT count(*) FROM pgbfp WHERE 435s + ^ 435s SELECT count(*) FROM pgbfp WHERE 435s f <= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 435s - count 435s -------- 435s - 31 435s -(1 row) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 1: SELECT count(*) FROM pgbfp WHERE 435s + ^ 435s SELECT count(*) FROM pgbfp WHERE 435s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 435s - count 435s -------- 435s - 0 435s -(1 row) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 1: SELECT count(*) FROM pgbfp WHERE 435s + ^ 435s SELECT count(*) FROM pgbfp WHERE 435s f >= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 435s - count 435s -------- 435s - 969 435s -(1 row) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 1: SELECT count(*) FROM pgbfp WHERE 435s + ^ 435s SELECT count(*) FROM pgbfp WHERE 435s f > rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 435s - count 435s -------- 435s - 969 435s -(1 row) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 1: SELECT count(*) FROM pgbfp WHERE 435s + ^ 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=on; 435s SET enable_seqscan=on; 435s DROP INDEX fpidx; 435s +ERROR: index "fpidx" does not exist 435s CREATE INDEX fpidx ON pgsfp (f); 435s +ERROR: relation "pgsfp" does not exist 435s SET enable_indexscan=off; 435s SET enable_bitmapscan=off; 435s SET enable_seqscan=on; 435s SELECT * FROM pgsfp WHERE 435s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 435s - id | f 435s -----+--- 435s -(0 rows) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 1: SELECT * FROM pgsfp WHERE 435s + ^ 435s SELECT count(*) FROM pgsfp WHERE 435s f < morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 435s - count 435s -------- 435s - 55 435s -(1 row) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 1: SELECT count(*) FROM pgsfp WHERE 435s + ^ 435s SELECT count(*) FROM pgsfp WHERE 435s f <= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 435s - count 435s -------- 435s - 55 435s -(1 row) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 1: SELECT count(*) FROM pgsfp WHERE 435s + ^ 435s SELECT count(*) FROM pgsfp WHERE 435s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 435s - count 435s -------- 435s - 0 435s -(1 row) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 1: SELECT count(*) FROM pgsfp WHERE 435s + ^ 435s SELECT count(*) FROM pgsfp WHERE 435s f >= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 435s - count 435s -------- 435s - 945 435s -(1 row) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 1: SELECT count(*) FROM pgsfp WHERE 435s + ^ 435s SELECT count(*) FROM pgsfp WHERE 435s f > morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 435s - count 435s -------- 435s - 945 435s -(1 row) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 1: SELECT count(*) FROM pgsfp WHERE 435s + ^ 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=on; 435s SET enable_seqscan=off; 435s SELECT * FROM pgsfp WHERE 435s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 435s - id | f 435s -----+--- 435s -(0 rows) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 1: SELECT * FROM pgsfp WHERE 435s + ^ 435s SELECT count(*) FROM pgsfp WHERE 435s f < morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 435s - count 435s -------- 435s - 55 435s -(1 row) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 1: SELECT count(*) FROM pgsfp WHERE 435s + ^ 435s SELECT count(*) FROM pgsfp WHERE 435s f <= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 435s - count 435s -------- 435s - 55 435s -(1 row) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 1: SELECT count(*) FROM pgsfp WHERE 435s + ^ 435s SELECT count(*) FROM pgsfp WHERE 435s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 435s - count 435s -------- 435s - 0 435s -(1 row) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 1: SELECT count(*) FROM pgsfp WHERE 435s + ^ 435s SELECT count(*) FROM pgsfp WHERE 435s f >= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 435s - count 435s -------- 435s - 945 435s -(1 row) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 1: SELECT count(*) FROM pgsfp WHERE 435s + ^ 435s SELECT count(*) FROM pgsfp WHERE 435s f > morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 435s - count 435s -------- 435s - 945 435s -(1 row) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 1: SELECT count(*) FROM pgsfp WHERE 435s + ^ 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=on; 435s SET enable_seqscan=on; 435s DROP INDEX fpidx; 435s +ERROR: index "fpidx" does not exist 435s diff -U3 /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/molgist.out /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/molgist.out 435s --- /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/molgist.out 2023-12-05 19:34:32.000000000 +0000 435s +++ /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/molgist.out 2024-11-23 20:56:43.315253696 +0000 435s @@ -1,216 +1,177 @@ 435s CREATE INDEX molidx ON pgmol USING gist (m); 435s +ERROR: relation "pgmol" does not exist 435s SET rdkit.tanimoto_threshold = 0.8; 435s SET rdkit.dice_threshold = 0.8; 435s SET enable_indexscan=off; 435s SET enable_bitmapscan=off; 435s SET enable_seqscan=on; 435s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 435s - count 435s -------- 435s - 901 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 435s + ^ 435s SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 435s - count 435s -------- 435s - 245 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 435s + ^ 435s SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 435s - count 435s -------- 435s - 901 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 435s + ^ 435s SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 435s - count 435s -------- 435s - 245 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 435s + ^ 435s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 435s - count 435s -------- 435s - 141 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 435s + ^ 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=on; 435s SET enable_seqscan=off; 435s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 435s - count 435s -------- 435s - 901 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 435s + ^ 435s SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 435s - count 435s -------- 435s - 245 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 435s + ^ 435s SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 435s - count 435s -------- 435s - 901 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 435s + ^ 435s SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 435s - count 435s -------- 435s - 245 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 435s + ^ 435s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 435s - count 435s -------- 435s - 141 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 435s + ^ 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=on; 435s SET enable_seqscan=on; 435s DROP INDEX molidx; 435s +ERROR: index "molidx" does not exist 435s -- ############################### 435s -- github issue #525 435s CREATE TABLE chemblmol (molregno int, m mol); 435s +ERROR: type "mol" does not exist 435s +LINE 1: CREATE TABLE chemblmol (molregno int, m mol); 435s + ^ 435s \copy chemblmol from 'data/chembl20_100.csv' (format csv) 435s +ERROR: relation "chemblmol" does not exist 435s CREATE INDEX mol_idx2 ON chemblmol using gist(m); 435s +ERROR: relation "chemblmol" does not exist 435s select * into chemblmol2 from chemblmol order by molregno asc limit 10; 435s +ERROR: relation "chemblmol" does not exist 435s +LINE 1: select * into chemblmol2 from chemblmol order by molregno as... 435s + ^ 435s CREATE INDEX mol_idx22 ON chemblmol2 using gist(m); 435s +ERROR: relation "chemblmol2" does not exist 435s -- start with a direct seq scan to verify that there is a result 435s SET enable_indexscan=off; 435s SET enable_bitmapscan=off; 435s SET enable_seqscan=on; 435s select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl'::mol; 435s - count 435s -------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: relation "chemblmol" does not exist 435s +LINE 1: select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH... 435s + ^ 435s select count(*) from chemblmol join chemblmol2 using (m); 435s - count 435s -------- 435s - 10 435s -(1 row) 435s - 435s +ERROR: relation "chemblmol" does not exist 435s +LINE 1: select count(*) from chemblmol join chemblmol2 using (m); 435s + ^ 435s set rdkit.do_chiral_sss=true; 435s select count(*) from chemblmol c2 join chemblmol using (m); 435s - count 435s -------- 435s - 100 435s -(1 row) 435s - 435s +ERROR: relation "chemblmol" does not exist 435s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 435s + ^ 435s set rdkit.do_chiral_sss=false; 435s select count(*) from chemblmol c2 join chemblmol using (m); 435s - count 435s -------- 435s - 104 435s -(1 row) 435s - 435s +ERROR: relation "chemblmol" does not exist 435s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 435s + ^ 435s -- now enable the index to trigger the bug: 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=off; 435s SET enable_seqscan=on; 435s select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl'::mol; 435s - count 435s -------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: relation "chemblmol" does not exist 435s +LINE 1: select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH... 435s + ^ 435s select count(*) from chemblmol join chemblmol2 using (m); 435s - count 435s -------- 435s - 10 435s -(1 row) 435s - 435s +ERROR: relation "chemblmol" does not exist 435s +LINE 1: select count(*) from chemblmol join chemblmol2 using (m); 435s + ^ 435s set rdkit.do_chiral_sss=true; 435s select count(*) from chemblmol c2 join chemblmol using (m); 435s - count 435s -------- 435s - 100 435s -(1 row) 435s - 435s +ERROR: relation "chemblmol" does not exist 435s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 435s + ^ 435s set rdkit.do_chiral_sss=false; 435s select count(*) from chemblmol c2 join chemblmol using (m); 435s - count 435s -------- 435s - 104 435s -(1 row) 435s - 435s +ERROR: relation "chemblmol" does not exist 435s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 435s + ^ 435s -- build index on qmols 435s CREATE TABLE pgqmol (id int, m qmol); 435s +ERROR: type "qmol" does not exist 435s +LINE 1: CREATE TABLE pgqmol (id int, m qmol); 435s + ^ 435s \copy pgqmol from 'data/qmol_data' 435s +ERROR: relation "pgqmol" does not exist 435s CREATE INDEX molidx ON pgqmol USING gist (m); 435s +ERROR: relation "pgqmol" does not exist 435s SET rdkit.tanimoto_threshold = 0.8; 435s SET rdkit.dice_threshold = 0.8; 435s SET enable_indexscan=off; 435s SET enable_bitmapscan=off; 435s SET enable_seqscan=on; 435s SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 435s - count 435s -------- 435s - 2 435s -(1 row) 435s - 435s +ERROR: relation "pgqmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 435s + ^ 435s SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 435s - count 435s -------- 435s - 5 435s -(1 row) 435s - 435s +ERROR: relation "pgqmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 435s + ^ 435s SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 435s - count 435s -------- 435s - 2 435s -(1 row) 435s - 435s +ERROR: relation "pgqmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 435s + ^ 435s SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 435s - count 435s -------- 435s - 5 435s -(1 row) 435s - 435s +ERROR: relation "pgqmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 435s + ^ 435s SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 435s - count 435s -------- 435s - 5 435s -(1 row) 435s - 435s +ERROR: relation "pgqmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 435s + ^ 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=on; 435s SET enable_seqscan=off; 435s SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 435s - count 435s -------- 435s - 2 435s -(1 row) 435s - 435s +ERROR: relation "pgqmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 435s + ^ 435s SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 435s - count 435s -------- 435s - 5 435s -(1 row) 435s - 435s +ERROR: relation "pgqmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 435s + ^ 435s SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 435s - count 435s -------- 435s - 2 435s -(1 row) 435s - 435s +ERROR: relation "pgqmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 435s + ^ 435s SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 435s - count 435s -------- 435s - 5 435s -(1 row) 435s - 435s +ERROR: relation "pgqmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 435s + ^ 435s SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 435s - count 435s -------- 435s - 5 435s -(1 row) 435s - 435s +ERROR: relation "pgqmol" does not exist 435s +LINE 1: SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 435s + ^ 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=on; 435s SET enable_seqscan=on; 435s DROP INDEX molidx; 435s +ERROR: index "molidx" does not exist 435s diff -U3 /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/bfpgist-91.out /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/bfpgist-91.out 435s --- /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/bfpgist-91.out 2023-12-05 19:34:32.000000000 +0000 435s +++ /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/bfpgist-91.out 2024-11-23 20:56:43.334264358 +0000 435s @@ -1,6 +1,8 @@ 435s SET extra_float_digits=0; 435s CREATE INDEX fpidx ON pgbfp USING gist (f); 435s +ERROR: relation "pgbfp" does not exist 435s CREATE INDEX maccsfpidx ON pgbfp USING gist (maccsf); 435s +ERROR: relation "pgbfp" does not exist 435s SET rdkit.tanimoto_threshold = 0.5; 435s SET rdkit.dice_threshold = 0.6; 435s SET enable_indexscan=off; 435s @@ -12,39 +14,27 @@ 435s pgbfp 435s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 435s ORDER BY sml DESC, id limit 10; 435s - id | sml 435s -----+----- 435s -(0 rows) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 4: pgbfp 435s + ^ 435s SELECT 435s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 435s FROM 435s pgbfp 435s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 435s ORDER BY sml DESC, id limit 10; 435s - id | sml 435s ---------+------------------- 435s - 698576 | 0.604972375690608 435s -(1 row) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 4: pgbfp 435s + ^ 435s SELECT 435s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 435s FROM 435s pgbfp 435s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 435s ORDER BY sml DESC, id limit 10; 435s - id | sml 435s -----------+------------------- 435s - 2055076 | 0.740740740740741 435s - 5281628 | 0.65625 435s - 10560368 | 0.571428571428571 435s - 755497 | 0.527777777777778 435s - 718644 | 0.526315789473684 435s - 902176 | 0.516129032258065 435s - 687554 | 0.5 435s - 1380883 | 0.5 435s -(8 rows) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 4: pgbfp 435s + ^ 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=on; 435s SET enable_seqscan=off; 435s @@ -54,39 +44,27 @@ 435s pgbfp 435s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 435s ORDER BY sml DESC, id limit 10; 435s - id | sml 435s -----+----- 435s -(0 rows) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 4: pgbfp 435s + ^ 435s SELECT 435s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 435s FROM 435s pgbfp 435s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 435s ORDER BY sml DESC, id limit 10; 435s - id | sml 435s ---------+------------------- 435s - 698576 | 0.604972375690608 435s -(1 row) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 4: pgbfp 435s + ^ 435s SELECT 435s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 435s FROM 435s pgbfp 435s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 435s ORDER BY sml DESC, id limit 10; 435s - id | sml 435s -----------+------------------- 435s - 2055076 | 0.740740740740741 435s - 5281628 | 0.65625 435s - 10560368 | 0.571428571428571 435s - 755497 | 0.527777777777778 435s - 718644 | 0.526315789473684 435s - 902176 | 0.516129032258065 435s - 687554 | 0.5 435s - 1380883 | 0.5 435s -(8 rows) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 4: pgbfp 435s + ^ 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=on; 435s SET enable_seqscan=on; 435s @@ -96,27 +74,19 @@ 435s pgbfp 435s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 435s ORDER BY rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) <%> f,id limit 10; 435s - id | sml 435s -----+----- 435s -(0 rows) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 4: pgbfp 435s + ^ 435s SELECT 435s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 435s FROM 435s pgbfp 435s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 435s ORDER BY sml DESC, id limit 10; 435s - id | sml 435s -----------+------------------- 435s - 2055076 | 0.740740740740741 435s - 5281628 | 0.65625 435s - 10560368 | 0.571428571428571 435s - 755497 | 0.527777777777778 435s - 718644 | 0.526315789473684 435s - 902176 | 0.516129032258065 435s - 687554 | 0.5 435s - 1380883 | 0.5 435s -(8 rows) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 4: pgbfp 435s + ^ 435s DROP INDEX fpidx; 435s +ERROR: index "fpidx" does not exist 435s DROP INDEX maccsfpidx; 435s +ERROR: index "maccsfpidx" does not exist 435s diff -U3 /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/bfpgin.out /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/bfpgin.out 435s --- /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/bfpgin.out 2024-11-23 20:56:07.000000000 +0000 435s +++ /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/bfpgin.out 2024-11-23 20:56:43.355276143 +0000 435s @@ -1,5 +1,7 @@ 435s CREATE INDEX fpidx ON pgbfp USING gin (f); 435s +ERROR: relation "pgbfp" does not exist 435s CREATE INDEX maccsfpidx ON pgbfp USING gin (maccsf); 435s +ERROR: relation "pgbfp" does not exist 435s SET rdkit.tanimoto_threshold = 0.5; 435s SET rdkit.dice_threshold = 0.6; 435s SET extra_float_digits=0; 435s @@ -12,39 +14,27 @@ 435s pgbfp 435s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 435s ORDER BY sml DESC, id limit 10; 435s - id | sml 435s -----+----- 435s -(0 rows) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 4: pgbfp 435s + ^ 435s SELECT 435s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 435s FROM 435s pgbfp 435s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 435s ORDER BY sml DESC, id limit 10; 435s - id | sml 435s ---------+------------------- 435s - 698576 | 0.604972375690608 435s -(1 row) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 4: pgbfp 435s + ^ 435s SELECT 435s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 435s FROM 435s pgbfp 435s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 435s ORDER BY sml DESC, id limit 10; 435s - id | sml 435s -----------+------------------- 435s - 2055076 | 0.740740740740741 435s - 5281628 | 0.65625 435s - 10560368 | 0.571428571428571 435s - 755497 | 0.527777777777778 435s - 718644 | 0.526315789473684 435s - 902176 | 0.516129032258065 435s - 687554 | 0.5 435s - 1380883 | 0.5 435s -(8 rows) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 4: pgbfp 435s + ^ 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=on; 435s SET enable_seqscan=off; 435s @@ -54,39 +44,27 @@ 435s pgbfp 435s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 435s ORDER BY sml DESC, id limit 10; 435s - id | sml 435s -----+----- 435s -(0 rows) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 4: pgbfp 435s + ^ 435s SELECT 435s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 435s FROM 435s pgbfp 435s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 435s ORDER BY sml DESC, id limit 10; 435s - id | sml 435s ---------+------------------- 435s - 698576 | 0.604972375690608 435s -(1 row) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 4: pgbfp 435s + ^ 435s SELECT 435s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 435s FROM 435s pgbfp 435s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 435s ORDER BY sml DESC, id limit 10; 435s - id | sml 435s -----------+------------------- 435s - 2055076 | 0.740740740740741 435s - 5281628 | 0.65625 435s - 10560368 | 0.571428571428571 435s - 755497 | 0.527777777777778 435s - 718644 | 0.526315789473684 435s - 902176 | 0.516129032258065 435s - 687554 | 0.5 435s - 1380883 | 0.5 435s -(8 rows) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 4: pgbfp 435s + ^ 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=on; 435s SET enable_seqscan=on; 435s @@ -96,17 +74,10 @@ 435s pgbfp 435s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 435s ORDER BY sml DESC, id limit 10; 435s - id | sml 435s -----------+------------------- 435s - 2055076 | 0.740740740740741 435s - 5281628 | 0.65625 435s - 10560368 | 0.571428571428571 435s - 755497 | 0.527777777777778 435s - 718644 | 0.526315789473684 435s - 902176 | 0.516129032258065 435s - 687554 | 0.5 435s - 1380883 | 0.5 435s -(8 rows) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 4: pgbfp 435s + ^ 435s DROP INDEX fpidx; 435s +ERROR: index "fpidx" does not exist 435s DROP INDEX maccsfpidx; 435s +ERROR: index "maccsfpidx" does not exist 435s diff -U3 /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/sfpgist.out /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/sfpgist.out 435s --- /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/sfpgist.out 2023-12-05 19:34:32.000000000 +0000 435s +++ /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/sfpgist.out 2024-11-23 20:56:43.375287366 +0000 435s @@ -1,5 +1,6 @@ 435s SET extra_float_digits=0; 435s CREATE INDEX fpidx ON pgsfp USING gist (f); 435s +ERROR: relation "pgsfp" does not exist 435s SET rdkit.tanimoto_threshold = 0.6; 435s SET rdkit.dice_threshold = 0.6; 435s SET enable_indexscan=off; 435s @@ -11,38 +12,18 @@ 435s pgsfp 435s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 435s ORDER BY sml DESC, id; 435s - id | sml 435s -----+----- 435s -(0 rows) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 4: pgsfp 435s + ^ 435s SELECT 435s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 435s FROM 435s pgsfp 435s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 435s ORDER BY sml DESC, id; 435s - id | sml 435s ----------+------------------- 435s - 659725 | 0.685714285714286 435s - 63248 | 0.648648648648649 435s - 6266272 | 0.641025641025641 435s - 5359275 | 0.638888888888889 435s - 5718138 | 0.638888888888889 435s - 917183 | 0.628571428571429 435s - 161167 | 0.621621621621622 435s - 230488 | 0.621621621621622 435s - 328013 | 0.621621621621622 435s - 564008 | 0.619047619047619 435s - 2910597 | 0.615384615384615 435s - 3963948 | 0.615384615384615 435s - 5407397 | 0.615384615384615 435s - 3784792 | 0.613636363636364 435s - 3096571 | 0.609756097560976 435s - 801655 | 0.605263157894737 435s - 3157044 | 0.605263157894737 435s - 807628 | 0.6 435s -(18 rows) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 4: pgsfp 435s + ^ 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=on; 435s SET enable_seqscan=off; 435s @@ -52,39 +33,20 @@ 435s pgsfp 435s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 435s ORDER BY sml DESC, id; 435s - id | sml 435s -----+----- 435s -(0 rows) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 4: pgsfp 435s + ^ 435s SELECT 435s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 435s FROM 435s pgsfp 435s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 435s ORDER BY sml DESC, id; 435s - id | sml 435s ----------+------------------- 435s - 659725 | 0.685714285714286 435s - 63248 | 0.648648648648649 435s - 6266272 | 0.641025641025641 435s - 5359275 | 0.638888888888889 435s - 5718138 | 0.638888888888889 435s - 917183 | 0.628571428571429 435s - 161167 | 0.621621621621622 435s - 230488 | 0.621621621621622 435s - 328013 | 0.621621621621622 435s - 564008 | 0.619047619047619 435s - 2910597 | 0.615384615384615 435s - 3963948 | 0.615384615384615 435s - 5407397 | 0.615384615384615 435s - 3784792 | 0.613636363636364 435s - 3096571 | 0.609756097560976 435s - 801655 | 0.605263157894737 435s - 3157044 | 0.605263157894737 435s - 807628 | 0.6 435s -(18 rows) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 4: pgsfp 435s + ^ 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=on; 435s SET enable_seqscan=on; 435s DROP INDEX fpidx; 435s +ERROR: index "fpidx" does not exist 435s diff -U3 /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/slfpgist.out /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/slfpgist.out 435s --- /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/slfpgist.out 2023-12-05 19:34:32.000000000 +0000 435s +++ /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/slfpgist.out 2024-11-23 20:56:43.396299151 +0000 435s @@ -1,5 +1,6 @@ 435s SET extra_float_digits=0; 435s CREATE INDEX fpidx ON pgsfp USING gist (f gist_sfp_low_ops); 435s +ERROR: relation "pgsfp" does not exist 435s SET rdkit.tanimoto_threshold = 0.6; 435s SET rdkit.dice_threshold = 0.6; 435s SET enable_indexscan=off; 435s @@ -11,38 +12,18 @@ 435s pgsfp 435s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 435s ORDER BY sml DESC, id; 435s - id | sml 435s -----+----- 435s -(0 rows) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 4: pgsfp 435s + ^ 435s SELECT 435s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 435s FROM 435s pgsfp 435s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 435s ORDER BY sml DESC, id; 435s - id | sml 435s ----------+------------------- 435s - 659725 | 0.685714285714286 435s - 63248 | 0.648648648648649 435s - 6266272 | 0.641025641025641 435s - 5359275 | 0.638888888888889 435s - 5718138 | 0.638888888888889 435s - 917183 | 0.628571428571429 435s - 161167 | 0.621621621621622 435s - 230488 | 0.621621621621622 435s - 328013 | 0.621621621621622 435s - 564008 | 0.619047619047619 435s - 2910597 | 0.615384615384615 435s - 3963948 | 0.615384615384615 435s - 5407397 | 0.615384615384615 435s - 3784792 | 0.613636363636364 435s - 3096571 | 0.609756097560976 435s - 801655 | 0.605263157894737 435s - 3157044 | 0.605263157894737 435s - 807628 | 0.6 435s -(18 rows) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 4: pgsfp 435s + ^ 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=on; 435s SET enable_seqscan=off; 435s @@ -52,39 +33,20 @@ 435s pgsfp 435s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 435s ORDER BY sml DESC, id; 435s - id | sml 435s -----+----- 435s -(0 rows) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 4: pgsfp 435s + ^ 435s SELECT 435s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 435s FROM 435s pgsfp 435s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 435s ORDER BY sml DESC, id; 435s - id | sml 435s ----------+------------------- 435s - 659725 | 0.685714285714286 435s - 63248 | 0.648648648648649 435s - 6266272 | 0.641025641025641 435s - 5359275 | 0.638888888888889 435s - 5718138 | 0.638888888888889 435s - 917183 | 0.628571428571429 435s - 161167 | 0.621621621621622 435s - 230488 | 0.621621621621622 435s - 328013 | 0.621621621621622 435s - 564008 | 0.619047619047619 435s - 2910597 | 0.615384615384615 435s - 3963948 | 0.615384615384615 435s - 5407397 | 0.615384615384615 435s - 3784792 | 0.613636363636364 435s - 3096571 | 0.609756097560976 435s - 801655 | 0.605263157894737 435s - 3157044 | 0.605263157894737 435s - 807628 | 0.6 435s -(18 rows) 435s - 435s +ERROR: relation "pgsfp" does not exist 435s +LINE 4: pgsfp 435s + ^ 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=on; 435s SET enable_seqscan=on; 435s DROP INDEX fpidx; 435s +ERROR: index "fpidx" does not exist 435s diff -U3 /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/fps.out /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/fps.out 435s --- /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/fps.out 2023-12-05 19:34:32.000000000 +0000 435s +++ /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/fps.out 2024-11-23 20:56:43.417310936 +0000 435s @@ -1,100 +1,68 @@ 435s SET extra_float_digits=0; 435s SELECT dice_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol)); 435s - dice_sml 435s -------------------- 435s - 0.372093023255814 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT dice_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1... 435s + ^ 435s SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol),0.5,0.5); 435s - tversky_sml 435s -------------------- 435s - 0.372093023255814 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccn... 435s + ^ 435s SELECT tanimoto_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol)); 435s - tanimoto_sml 435s -------------------- 435s - 0.228571428571429 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT tanimoto_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1cc... 435s + ^ 435s SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol),1.0,1.0); 435s - tversky_sml 435s -------------------- 435s - 0.228571428571429 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccn... 435s + ^ 435s SELECT dice_sml(atompair_fp('c1ccccc1'::mol),atompair_fp('c1ccncc1'::mol)); 435s - dice_sml 435s -------------------- 435s - 0.666666666666667 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT dice_sml(atompair_fp('c1ccccc1'::mol),atompair_fp('c1... 435s + ^ 435s SELECT dice_sml(torsion_fp('c1ccccc1'::mol),torsion_fp('c1ccncc1'::mol)); 435s - dice_sml 435s -------------------- 435s - 0.333333333333333 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT dice_sml(torsion_fp('c1ccccc1'::mol),torsion_fp('c1cc... 435s + ^ 435s SELECT dice_sml(morgan_fp('c1ccccc1'::mol,2),morgan_fp('c1ccncc1'::mol,2)); 435s - dice_sml 435s ----------- 435s - 0.5 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT dice_sml(morgan_fp('c1ccccc1'::mol,2),morgan_fp('c1cc... 435s + ^ 435s SELECT dice_sml(morgan_fp('c1ccccc1'::mol),morgan_fp('c1ccncc1'::mol)); 435s - dice_sml 435s ----------- 435s - 0.5 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT dice_sml(morgan_fp('c1ccccc1'::mol),morgan_fp('c1ccnc... 435s + ^ 435s SELECT dice_sml(morganbv_fp('c1ccccc1'::mol,2),morganbv_fp('c1ccncc1'::mol,2)); 435s - dice_sml 435s ----------- 435s - 0.5 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT dice_sml(morganbv_fp('c1ccccc1'::mol,2),morganbv_fp('... 435s + ^ 435s SELECT dice_sml(morganbv_fp('c1ccccc1'::mol),morganbv_fp('c1ccncc1'::mol)); 435s - dice_sml 435s ----------- 435s - 0.5 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT dice_sml(morganbv_fp('c1ccccc1'::mol),morganbv_fp('c1... 435s + ^ 435s SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol,2),featmorgan_fp('c1ccncc1'::mol,2)); 435s - dice_sml 435s ----------- 435s - 0.5 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol,2),featmorgan_... 435s + ^ 435s SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol),featmorgan_fp('c1ccncc1'::mol)); 435s - dice_sml 435s ----------- 435s - 0.5 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol),featmorgan_fp... 435s + ^ 435s SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol,2),featmorganbv_fp('c1ccncc1'::mol,2)); 435s - dice_sml 435s ----------- 435s - 0.5 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol,2),featmorga... 435s + ^ 435s SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol),featmorganbv_fp('c1ccncc1'::mol)); 435s - dice_sml 435s ----------- 435s - 0.5 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol),featmorganb... 435s + ^ 435s SELECT tanimoto_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1ccncc1'::mol)); 435s - tanimoto_sml 435s --------------- 435s - 0.375 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT tanimoto_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1cc... 435s + ^ 435s SELECT dice_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1ccncc1'::mol)); 435s - dice_sml 435s -------------------- 435s - 0.545454545454545 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: SELECT dice_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1ccncc1... 435s + ^ 435s SET rdkit.tanimoto_threshold = 0.4; 435s SELECT 435s id, tanimoto_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 435s @@ -102,20 +70,9 @@ 435s pgbfp 435s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 435s ORDER BY sml DESC, id LIMIT 10; 435s - id | sml 435s -----------+------------------- 435s - 698576 | 0.433663366336634 435s - 16000816 | 0.423290203327172 435s - 1959267 | 0.422750424448217 435s - 576770 | 0.422310756972112 435s - 16746067 | 0.420439844760673 435s - 5770965 | 0.412478336221837 435s - 24747640 | 0.412371134020619 435s - 15945163 | 0.409246575342466 435s - 5770966 | 0.408839779005525 435s - 690546 | 0.408759124087591 435s -(10 rows) 435s - 435s +ERROR: relation "pgbfp" does not exist 435s +LINE 4: pgbfp 435s + ^ 435s SET rdkit.tanimoto_threshold = 0.5; 435s SET rdkit.dice_threshold = 0.5; 435s SELECT 435s @@ -124,148 +81,99 @@ 435s pgtorsfp 435s WHERE torsion_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 435s ORDER BY sml DESC, id; 435s - id | sml 435s ----------+----- 435s - 3790017 | 0.5 435s -(1 row) 435s - 435s +ERROR: relation "pgtorsfp" does not exist 435s +LINE 4: pgtorsfp 435s + ^ 435s SELECT 435s id, dice_sml(atompair_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 435s FROM 435s pgpairfp 435s WHERE atompair_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 435s ORDER BY sml DESC, id LIMIT 10; 435s - id | sml 435s -----------+------------------- 435s - 659725 | 0.636678200692042 435s - 917183 | 0.595155709342561 435s - 10713707 | 0.595092024539877 435s - 3790017 | 0.588555858310627 435s - 230488 | 0.576687116564417 435s - 16193886 | 0.55012853470437 435s - 3236648 | 0.5390625 435s - 5359275 | 0.534201954397394 435s - 6213987 | 0.532871972318339 435s - 161167 | 0.52760736196319 435s -(10 rows) 435s - 435s +ERROR: relation "pgpairfp" does not exist 435s +LINE 4: pgpairfp 435s + ^ 435s 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; 435s - sml 435s -------------------- 435s - 0.315398886827458 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ..._sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdki... 435s + ^ 435s set rdkit.rdkit_fp_size = 512; 435s 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; 435s - sml 435s ------------------- 435s - 0.47103274559194 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ..._sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdki... 435s + ^ 435s set rdkit.rdkit_fp_size = 1024; 435s 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; 435s - sml 435s -------------------- 435s - 0.315398886827458 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ..._sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdki... 435s + ^ 435s 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; 435s - sml 435s -------------------- 435s - 0.724941724941725 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...ml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), laye... 435s + ^ 435s set rdkit.layered_fp_size = 512; 435s 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; 435s - sml 435s -------------------- 435s - 0.788235294117647 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...ml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), laye... 435s + ^ 435s set rdkit.layered_fp_size = 1024; 435s 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; 435s - sml 435s -------------------- 435s - 0.724941724941725 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...ml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), laye... 435s + ^ 435s 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; 435s - sml 435s -------- 435s - 0.325 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...l(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morg... 435s + ^ 435s set rdkit.morgan_fp_size = 512; 435s 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; 435s - sml 435s -------- 435s - 0.325 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...l(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morg... 435s + ^ 435s set rdkit.morgan_fp_size = 1024; 435s 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; 435s - sml 435s -------------------- 435s - 0.317073170731707 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...l(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morg... 435s + ^ 435s 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; 435s - sml 435s -------------------- 435s - 0.205882352941176 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...atmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), feat... 435s + ^ 435s set rdkit.featmorgan_fp_size = 512; 435s 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; 435s - sml 435s -------------------- 435s - 0.205882352941176 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...atmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), feat... 435s + ^ 435s set rdkit.featmorgan_fp_size = 1024; 435s 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; 435s - sml 435s -------------------- 435s - 0.205882352941176 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...atmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), feat... 435s + ^ 435s 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; 435s - sml 435s -------------------- 435s - 0.454545454545455 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), tors... 435s + ^ 435s set rdkit.hashed_torsion_fp_size = 512; 435s 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; 435s - sml 435s -------------------- 435s - 0.476190476190476 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), tors... 435s + ^ 435s set rdkit.hashed_torsion_fp_size = 1024; 435s 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; 435s - sml 435s -------------------- 435s - 0.454545454545455 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), tors... 435s + ^ 435s 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; 435s - sml 435s ------------------- 435s - 0.56198347107438 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atom... 435s + ^ 435s set rdkit.hashed_atompair_fp_size = 512; 435s 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; 435s - sml 435s -------------------- 435s - 0.582608695652174 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atom... 435s + ^ 435s set rdkit.hashed_atompair_fp_size = 1024; 435s 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; 435s - sml 435s -------------------- 435s - 0.571428571428571 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atom... 435s + ^ 435s diff -U3 /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/reaction.out /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/reaction.out 435s --- /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/reaction.out 2023-12-05 19:34:32.000000000 +0000 435s +++ /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/reaction.out 2024-11-23 20:56:43.453331138 +0000 435s @@ -1,5 +1,9 @@ 435s SET extra_float_digits=0; 435s PREPARE dummy AS SELECT rdkit_version(); 435s +ERROR: function rdkit_version() does not exist 435s +LINE 1: PREPARE dummy AS SELECT rdkit_version(); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SET rdkit.ignore_reaction_agents=false; 435s SET rdkit.agent_FP_bit_ratio=0.2; 435s SET rdkit.difference_FP_weight_agents=1; 435s @@ -8,158 +12,96 @@ 435s SET rdkit.threshold_unmapped_reactant_atoms=0.2; 435s SET rdkit.init_reaction=true; 435s SELECT reaction_from_smiles('c1ccccc1>>c1cccnc1'); 435s - reaction_from_smiles 435s ----------------------- 435s - c1ccccc1>>c1ccncc1 435s -(1 row) 435s - 435s +ERROR: function reaction_from_smiles(unknown) does not exist 435s +LINE 1: SELECT reaction_from_smiles('c1ccccc1>>c1cccnc1'); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT reaction_from_smiles('c1ccccc1>CC(=O)O>c1cccnc1'); 435s - reaction_from_smiles 435s ---------------------------- 435s - c1ccccc1>CC(=O)O>c1ccncc1 435s -(1 row) 435s - 435s +ERROR: function reaction_from_smiles(unknown) does not exist 435s +LINE 1: SELECT reaction_from_smiles('c1ccccc1>CC(=O)O>c1cccnc1'); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s 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]'); 435s - reaction_from_smarts 435s -------------------------------------------------------------------- 435s - 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] 435s -(1 row) 435s - 435s +ERROR: function reaction_from_smarts(unknown) does not exist 435s +LINE 1: SELECT reaction_from_smarts('[c1:1][c:2][c:3][c:4]c[c1:5]>CC... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s 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]'); 435s - reaction_from_smarts 435s --------------------------------------------------------------------------- 435s - 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] 435s -(1 row) 435s - 435s +ERROR: function reaction_from_smarts(unknown) does not exist 435s +LINE 1: SELECT reaction_from_smarts('C(F)(F)F.[c1:1][c:2][c:3][c:4]c... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1'); 435s - reaction_from_smarts 435s ----------------------- 435s - *1ccccc1>>c1cnccn1 435s -(1 row) 435s - 435s +ERROR: function reaction_from_smarts(unknown) does not exist 435s +LINE 1: SELECT reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1'); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT reaction_to_smiles(reaction_from_smiles('c1ccccc1>>c1cccnc1')); 435s - reaction_to_smiles 435s --------------------- 435s - c1ccccc1>>c1ccncc1 435s -(1 row) 435s - 435s +ERROR: function reaction_from_smiles(unknown) does not exist 435s +LINE 1: SELECT reaction_to_smiles(reaction_from_smiles('c1ccccc1>>c1... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT reaction_to_smiles(reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1')); 435s - reaction_to_smiles 435s --------------------- 435s - *1ccccc1>>c1cnccn1 435s -(1 row) 435s - 435s +ERROR: function reaction_from_smarts(unknown) does not exist 435s +LINE 1: SELECT reaction_to_smiles(reaction_from_smarts('c1ccc[n,c]c1... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT reaction_to_smarts(reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1')); 435s - reaction_to_smarts 435s ------------------------- 435s - c1ccc[n,c]c1>>c1nccnc1 435s -(1 row) 435s - 435s +ERROR: function reaction_from_smarts(unknown) does not exist 435s +LINE 1: SELECT reaction_to_smarts(reaction_from_smarts('c1ccc[n,c]c1... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT reaction_to_smarts('c1cccnc1>>c1nccnc1'::reaction); 435s - reaction_to_smarts 435s --------------------------------------------------------------------- 435s - [#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1>>[#6]1:[#7]:[#6]:[#6]:[#7]:[#6]:1 435s -(1 row) 435s - 435s +ERROR: type "reaction" does not exist 435s +LINE 1: SELECT reaction_to_smarts('c1cccnc1>>c1nccnc1'::reaction); 435s + ^ 435s SELECT reaction_to_ctab(reaction_from_smiles('c1ccccc1>>c1cccnc1')); 435s - reaction_to_ctab 435s ------------------------------------------------------------------------ 435s - $RXN + 435s - + 435s - RDKit + 435s - + 435s - 1 1 + 435s - $MOL + 435s - + 435s - RDKit 2D + 435s - + 435s - 6 6 0 0 0 0 0 0 0 0999 V2000 + 435s - 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - 1 2 4 0 + 435s - 2 3 4 0 + 435s - 3 4 4 0 + 435s - 4 5 4 0 + 435s - 5 6 4 0 + 435s - 6 1 4 0 + 435s - M END + 435s - $MOL + 435s - + 435s - RDKit 2D + 435s - + 435s - 6 6 0 0 0 0 0 0 0 0999 V2000 + 435s - 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 435s - 1 2 4 0 + 435s - 2 3 4 0 + 435s - 3 4 4 0 + 435s - 4 5 4 0 + 435s - 5 6 4 0 + 435s - 6 1 4 0 + 435s - M END + 435s - 435s -(1 row) 435s - 435s +ERROR: function reaction_from_smiles(unknown) does not exist 435s +LINE 1: SELECT reaction_to_ctab(reaction_from_smiles('c1ccccc1>>c1cc... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT reaction_numreactants(reaction_from_smiles('[Cl].c1ccccc1>>c1cccnc1.[OH2]')); 435s - reaction_numreactants 435s ------------------------ 435s - 2 435s -(1 row) 435s - 435s +ERROR: function reaction_from_smiles(unknown) does not exist 435s +LINE 1: SELECT reaction_numreactants(reaction_from_smiles('[Cl].c1cc... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT reaction_numproducts(reaction_from_smiles('[Cl].c1ccccc1>>c1cccnc1.[OH2]')); 435s - reaction_numproducts 435s ----------------------- 435s - 2 435s -(1 row) 435s - 435s +ERROR: function reaction_from_smiles(unknown) does not exist 435s +LINE 1: SELECT reaction_numproducts(reaction_from_smiles('[Cl].c1ccc... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT reaction_numagents(reaction_from_smiles('[Cl].c1ccccc1>CC(=O)O.[Na+]>c1cccnc1.[OH2]')); 435s - reaction_numagents 435s --------------------- 435s - 2 435s -(1 row) 435s - 435s +ERROR: function reaction_from_smiles(unknown) does not exist 435s +LINE 1: SELECT reaction_numagents(reaction_from_smiles('[Cl].c1ccccc... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s 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]')); 435s - reaction_numagents 435s --------------------- 435s - 2 435s -(1 row) 435s - 435s +ERROR: function reaction_from_smarts(unknown) does not exist 435s +LINE 1: SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SET rdkit.move_unmmapped_reactants_to_agents=false; 435s 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]')); 435s - reaction_numagents 435s --------------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_from_smarts(unknown) does not exist 435s +LINE 1: SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SET rdkit.move_unmmapped_reactants_to_agents=true; 435s SET rdkit.threshold_unmapped_reactant_atoms=0.9; 435s 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]')); 435s - reaction_numagents 435s --------------------- 435s - 3 435s -(1 row) 435s - 435s +ERROR: function reaction_from_smarts(unknown) does not exist 435s +LINE 1: SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SET rdkit.threshold_unmapped_reactant_atoms=0.2; 435s SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cccnc1'::reaction; 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "reaction" does not exist 435s +LINE 1: SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cccnc1... 435s + ^ 435s SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cncnc1'::reaction; 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "reaction" does not exist 435s +LINE 1: SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cncnc1... 435s + ^ 435s SELECT reaction_from_ctab('$RXN 435s 435s RDKit 435s @@ -201,742 +143,583 @@ 435s 5 6 4 0 435s 6 1 4 0 435s M END'); 435s - reaction_from_ctab 435s --------------------------------- 435s - C1:C:C:C:C:C:1>>C1:C:C:N:C:C:1 435s -(1 row) 435s - 435s +ERROR: function reaction_from_ctab(unknown) does not exist 435s +LINE 1: SELECT reaction_from_ctab('$RXN ... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s CREATE TABLE tmp (id integer, tmprxn text); 435s \copy tmp from 'data/reaction_test_data.out.rsmi'; 435s select * into pgreactions from (select id,reaction_from_smiles(tmprxn::cstring) rxn from tmp) as r where r is not null; 435s +ERROR: function reaction_from_smiles(cstring) does not exist 435s +LINE 1: select * into pgreactions from (select id,reaction_from_smil... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SET rdkit.move_unmmapped_reactants_to_agents=false; 435s select * into pgreactions_unchanged from (select id,reaction_from_smiles(tmprxn::cstring) rxn from tmp) as r where r is not null; 435s +ERROR: function reaction_from_smiles(cstring) does not exist 435s +LINE 1: ...lect * into pgreactions_unchanged from (select id,reaction_f... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s DROP table tmp; 435s SET rdkit.move_unmmapped_reactants_to_agents=true; 435s SELECT count(*) FROM pgreactions; 435s - count 435s -------- 435s - 1000 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions; 435s + ^ 435s SELECT count(*) FROM pgreactions_unchanged; 435s - count 435s -------- 435s - 1000 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions_unchanged" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions_unchanged; 435s + ^ 435s SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions; 435s - sum 435s ------- 435s - 1898 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions; 435s + ^ 435s SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions_unchanged; 435s - sum 435s ------- 435s - 3517 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions_unchanged" does not exist 435s +LINE 1: SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions_unch... 435s + ^ 435s SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions; 435s - sum 435s ------- 435s - 1157 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions; 435s + ^ 435s SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions_unchanged; 435s - sum 435s ------- 435s - 1157 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions_unchanged" does not exist 435s +LINE 1: SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions_uncha... 435s + ^ 435s SELECT SUM(reaction_numagents(rxn)) FROM pgreactions; 435s - sum 435s ------- 435s - 2528 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT SUM(reaction_numagents(rxn)) FROM pgreactions; 435s + ^ 435s SELECT SUM(reaction_numagents(rxn)) FROM pgreactions_unchanged; 435s - sum 435s ------ 435s - 909 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions_unchanged" does not exist 435s +LINE 1: SELECT SUM(reaction_numagents(rxn)) FROM pgreactions_unchang... 435s + ^ 435s CREATE INDEX rxnidx ON pgreactions USING gist(rxn); 435s +ERROR: relation "pgreactions" does not exist 435s SET enable_indexscan=off; 435s SET enable_bitmapscan=off; 435s SET enable_seqscan=on; 435s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccncc1'; 435s - count 435s -------- 435s - 47 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccn... 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccccc1'; 435s - count 435s -------- 435s - 50 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccc... 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<@rxn; 435s - count 435s -------- 435s - 47 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<... 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<@rxn; 435s - count 435s -------- 435s - 50 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<... 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 435s - count 435s -------- 435s - 667 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 435s - count 435s -------- 435s - 83 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 435s - count 435s -------- 435s - 667 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 435s - count 435s -------- 435s - 83 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 435s - count 435s -------- 435s - 79 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 435s - count 435s -------- 435s - 650 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 435s - count 435s -------- 435s - 79 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 435s - count 435s -------- 435s - 650 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 435s + ^ 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=on; 435s SET enable_seqscan=off; 435s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccncc1'; 435s - count 435s -------- 435s - 47 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccn... 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccccc1'; 435s - count 435s -------- 435s - 50 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccc... 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<@rxn; 435s - count 435s -------- 435s - 47 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<... 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<@rxn; 435s - count 435s -------- 435s - 50 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<... 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 435s - count 435s -------- 435s - 667 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 435s - count 435s -------- 435s - 83 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 435s - count 435s -------- 435s - 667 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 435s - count 435s -------- 435s - 83 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 435s - count 435s -------- 435s - 79 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 435s - count 435s -------- 435s - 650 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 435s - count 435s -------- 435s - 79 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 435s - count 435s -------- 435s - 650 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>c1ccncc1'; 435s - count 435s -------- 435s - 47 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>c1ccn... 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>c1ccccc1'; 435s - count 435s -------- 435s - 50 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>c1ccc... 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'?>c1ccncc1'?... 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'?>c1ccccc1'?... 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>'; 435s - count 435s -------- 435s - 667 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>'; 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>'; 435s - count 435s -------- 435s - 83 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>'; 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'?>'?>'?>'?'>>c1ccncc1'; 435s - count 435s -------- 435s - 79 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'>>c1ccncc1'; 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE rxn?>'>>c1ccccc1'; 435s - count 435s -------- 435s - 650 435s -(1 row) 435s - 435s +ERROR: relation "pgreactions" does not exist 435s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'>>c1ccccc1'; 435s + ^ 435s SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'?>c1ccncc1'?>c1ccccc1'?>c1ccccc1'?>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1)); 435s - tanimoto_sml 435s -------------------- 435s - 0.636363636363636 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1)); 435s - tanimoto_sml 435s -------------------- 435s - 0.603448275862069 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ccccc1>>c1ccncc1',2)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ncccc1>>c1ncncc1',2)); 435s - tanimoto_sml 435s --------------- 435s - 0.2 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',2)); 435s - tanimoto_sml 435s --------------- 435s - 0.2 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ccccc1>>c1ccncc1',3)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ncccc1>>c1ncncc1',3)); 435s - tanimoto_sml 435s -------------------- 435s - 0.454545454545455 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',3)); 435s - tanimoto_sml 435s -------------------- 435s - 0.444933920704846 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>>c1ccncc1',1)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>>c1ncncc1',1)); 435s - tanimoto_sml 435s -------------------- 435s - 0.620689655172414 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',1)); 435s - tanimoto_sml 435s -------------------- 435s - 0.514285714285714 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>>c1ccncc1',2)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>>c1ncncc1',2)); 435s - tanimoto_sml 435s --------------- 435s - 0.4 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',2)); 435s - tanimoto_sml 435s --------------- 435s - 0.4 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>>c1ccncc1',3)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>>c1ncncc1',3)); 435s - tanimoto_sml 435s -------------------- 435s - 0.409090909090909 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',3)); 435s - tanimoto_sml 435s ------------------- 435s - 0.32258064516129 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>>c1ccncc1',4)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>>c1ncncc1',4)); 435s - tanimoto_sml 435s ------------------- 435s - 0.27710843373494 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',4)); 435s - tanimoto_sml 435s -------------------- 435s - 0.237113402061856 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5)); 435s - tanimoto_sml 435s -------------------- 435s - 0.793388429752066 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5)); 435s - tanimoto_sml 435s -------------------- 435s - 0.604938271604938 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SET rdkit.agent_FP_bit_ratio=0.5; 435s SET rdkit.difference_FP_weight_agents=-3; 435s SET rdkit.difference_FP_weight_nonagents=7; 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1)); 435s - tanimoto_sml 435s -------------------- 435s - 0.636363636363636 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1)); 435s - tanimoto_sml 435s -------------------- 435s - 0.515789473684211 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ccccc1>>c1ccncc1',2)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ncccc1>>c1ncncc1',2)); 435s - tanimoto_sml 435s --------------- 435s - 0.2 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',2)); 435s - tanimoto_sml 435s --------------- 435s - 0.2 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ccccc1>>c1ccncc1',3)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ncccc1>>c1ncncc1',3)); 435s - tanimoto_sml 435s -------------------- 435s - 0.454545454545455 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',3)); 435s - tanimoto_sml 435s -------------------- 435s - 0.403314917127072 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>>c1ccncc1',1)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>>c1ncncc1',1)); 435s - tanimoto_sml 435s -------------------- 435s - 0.620689655172414 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',1)); 435s - tanimoto_sml 435s -------------------- 435s - 0.514285714285714 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>>c1ccncc1',2)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>>c1ncncc1',2)); 435s - tanimoto_sml 435s --------------- 435s - 0.4 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',2)); 435s - tanimoto_sml 435s --------------- 435s - 0.4 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>>c1ccncc1',3)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>>c1ncncc1',3)); 435s - tanimoto_sml 435s -------------------- 435s - 0.428571428571429 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',3)); 435s - tanimoto_sml 435s -------------------- 435s - 0.344827586206897 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>>c1ccncc1',4)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>>c1ncncc1',4)); 435s - tanimoto_sml 435s -------------------- 435s - 0.285714285714286 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',4)); 435s - tanimoto_sml 435s -------------------- 435s - 0.244897959183673 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5)); 435s - tanimoto_sml 435s --------------- 435s - 0.8 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5)); 435s - tanimoto_sml 435s -------------------- 435s - 0.608695652173913 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SET rdkit.ignore_reaction_agents=true; 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1)); 435s - tanimoto_sml 435s -------------------- 435s - 0.636363636363636 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1)); 435s - tanimoto_sml 435s -------------------- 435s - 0.636363636363636 435s -(1 row) 435s - 435s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5)); 435s - tanimoto_sml 435s --------------- 435s - 0.8 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5)); 435s - tanimoto_sml 435s --------------- 435s - 1 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5)); 435s - tanimoto_sml 435s --------------- 435s - 0.8 435s -(1 row) 435s - 435s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 435s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s 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; 435s - svg 435s ---------------------------------------------- 435s - + 435s - >[C:1][O:2][C:3][C:4]'::reaction):... 435s + ^ 435s 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; 435s - svg 435s ---------------------------------------------- 435s - + 435s - >[C:1][O:2][C:3][C:4]'::reaction, ... 435s + ^ 435s SET enable_indexscan=on; 435s SET enable_bitmapscan=on; 435s SET enable_seqscan=on; 435s DROP INDEX rxnidx; 435s +ERROR: index "rxnidx" does not exist 435s diff -U3 /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/fmcs.out /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/fmcs.out 435s --- /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/fmcs.out 2023-12-05 19:34:32.000000000 +0000 435s +++ /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/fmcs.out 2024-11-23 20:56:43.475343484 +0000 435s @@ -1,23 +1,25 @@ 435s -- github #3687 : crash on bogus fmcs input 435s select fmcs(m::text) from pgmol where m@>'c1ncccc1'; 435s - fmcs 435s ----------------------------------------------- 435s - [#6]1:,-[#7]:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-1 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: select fmcs(m::text) from pgmol where m@>'c1ncccc1'; 435s + ^ 435s select fmcs(m) from pgmol where m@>'c1ncccc1'; 435s - fmcs 435s ----------------------------------------------- 435s - [#6]1:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-[#7]:,-1 435s -(1 row) 435s - 435s +ERROR: relation "pgmol" does not exist 435s +LINE 1: select fmcs(m) from pgmol where m@>'c1ncccc1'; 435s + ^ 435s -- github #3687 : crash on bogus fmcs input 435s select fmcs('q'); 435s -ERROR: findMCS: could not create molecule from SMILES 'q' 435s -CONTEXT: SQL function "fmcs_smiles" statement 1 435s +ERROR: function fmcs(unknown) does not exist 435s +LINE 1: select fmcs('q'); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s select fmcs('p'); 435s -ERROR: findMCS: could not create molecule from SMILES 'p' 435s -CONTEXT: SQL function "fmcs_smiles" statement 1 435s +ERROR: function fmcs(unknown) does not exist 435s +LINE 1: select fmcs('p'); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s select fmcs('C1CC'); 435s -ERROR: findMCS: could not create molecule from SMILES 'C1CC' 435s -CONTEXT: SQL function "fmcs_smiles" statement 1 435s +ERROR: function fmcs(unknown) does not exist 435s +LINE 1: select fmcs('C1CC'); 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s diff -U3 /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/query.out /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/query.out 435s --- /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/query.out 2023-12-05 19:34:32.000000000 +0000 435s +++ /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/query.out 2024-11-23 20:56:43.492353024 +0000 435s @@ -16,11 +16,10 @@ 435s M V30 END SGROUP 435s M V30 END CTAB 435s M END'), '{"setGenericQueryFromProperties": true, "adjustDegree":false}') <<@ 'c1c(OF)cccc1'; 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: function mol_from_ctab(unknown) does not exist 435s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s select mol_adjust_query_properties(mol_from_ctab('alkquery.mol 435s Generated by WebMolKit 435s 435s @@ -39,11 +38,10 @@ 435s M V30 END SGROUP 435s M V30 END CTAB 435s M END'), '{"setGenericQueryFromProperties": false, "adjustDegree":false}') <@ 'c1c(OF)cccc1'; 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: function mol_from_ctab(unknown) does not exist 435s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s select mol_adjust_query_properties(mol_from_ctab('alkquery.mol 435s Generated by WebMolKit 435s 435s @@ -62,11 +60,10 @@ 435s M V30 END SGROUP 435s M V30 END CTAB 435s M END'), '{"setGenericQueryFromProperties": true, "adjustDegree":false}') <<@ 'c1c(OF)cccc1'; 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: function mol_from_ctab(unknown) does not exist 435s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s select mol_adjust_query_properties(mol_from_ctab('alkquery.mol 435s Generated by WebMolKit 435s 435s @@ -85,8 +82,7 @@ 435s M V30 END SGROUP 435s M V30 END CTAB 435s M END'), '{"setGenericQueryFromProperties": false, "adjustDegree":false}') <@ 'c1c(OF)cccc1'; 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: function mol_from_ctab(unknown) does not exist 435s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 435s + ^ 435s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 435s diff -U3 /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/xqm.out /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/xqm.out 435s --- /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/expected/xqm.out 2023-12-05 19:34:32.000000000 +0000 435s +++ /tmp/autopkgtest.4qEXbD/build.uzu/src/Code/PgSQL/rdkit/results/xqm.out 2024-11-23 20:56:43.512364247 +0000 435s @@ -1,432 +1,150 @@ 435s -- parsing and conversion to text 435s select mol_to_xqmol('Cc1n[nH]c(F)c1'::mol); 435s - mol_to_xqmol 435s ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 435s - { + 435s - "xqm_type": "3", + 435s - "tautomers": [ + 435s - { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMGQCgAAAADBAdAKAAAAAMDB2A4AAAAAwEDBkAoAAAAAwQJACAAAAABBkBoAAAAAwMBCwABAAECaAwCA2gMAwRoDAQFAAQGaAwGAWgMFAEAAAAFAQIDBAYXBAAAAAAAAAAW", + 435s - "smiles": "Cc1cc(F)[nH]n1" + 435s - }, + 435s - { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMGQCgAAAADBAdAOAAAAAMBAwdgKAAAAAMDBkAoAAAAAwQJACAAAAABBkBoAAAAAwMBCwABAAECaAwCA2gMAwRoDAQFAAQGaAwGAWgMFAEAAAAFAQIDBAYXBAAAAAAAAAAW", + 435s - "smiles": "Cc1cc(F)n[nH]1" + 435s - } + 435s - ], + 435s - "template": { + 435s - "pkl": "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",+ 435s - "smarts": "[#6]-[#6]1-,=,:[#7]:[#7]-,=,:[#6](-[#9])-,=,:[#6]-,=,:1" + 435s - }, + 435s - "modifiedAtoms": [ + 435s - "2", + 435s - "3" + 435s - ], + 435s - "modifiedBonds": [ + 435s - "1", + 435s - "3", + 435s - "5", + 435s - "6" + 435s - ] + 435s - } + 435s - 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select mol_to_xqmol('Cc1n[nH]c(F)c1'::mol); 435s + ^ 435s select mol_to_xqmol('COC |LN:1:1.3|'::mol); 435s - mol_to_xqmol 435s --------------------------------------------------------------------------------------------------------------------------------------------------------- 435s - { + 435s - "xqm_type": "2", + 435s - "mols": [ + 435s - { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAADAAAAAgAAAIABBgBoAAAAAAEDCAAoAAAAAAIGAGgAAAAAAQMLAAEAAQIAFwQAAAAAAAAAFg==", + 435s - "smiles": "COC" + 435s - }, + 435s - { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAEAAAAAwAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAgYAaAAAAAABAwsAAQABAgACAwAXBAAAAAAAAAAW", + 435s - "smiles": "COOC" + 435s - }, + 435s - { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAFAAAABAAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAggAKAAAAAACBgBoAAAAAAEDCwABAAECAAIDAAMEABcEAAAAAAAAABY=",+ 435s - "smiles": "COOOC" + 435s - } + 435s - ] + 435s - } + 435s - 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select mol_to_xqmol('COC |LN:1:1.3|'::mol); 435s + ^ 435s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 435s - mol_to_xqmol 435s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 435s - { + 435s - "xqm_type": "4", + 435s - "num_entries": "3", + 435s - "tautomerQueries": [ + 435s - { + 435s - "tautomers": [ + 435s - { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBoAAAAAAEDCAAoAAAAAAIGQCgAAAAABAdAKAAAAAMDBkBoAAAAAwMBB0A4AAAAAwEDBkBoAAAAAwMBCwABAAECAAIDSAwEAkgMAwVIDAYESAwFBkgMFAEAAAAFAgMFBgQXBAAAAAAAAAAW", + 435s - "smiles": "COc1cc[nH]n1" + 435s - }, + 435s - { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0A4AAAAAwEDBkBoAAAAAwMBB2AoAAAAAwMGQGgAAAADAwELAAEAAQIgAgNoDAQCaAwDBWgMBgRoDAUGaAwUAQAAAAUCAwUGBBcEAAAAAAAAABY=", + 435s - "smiles": "COc1ccn[nH]1" + 435s - } + 435s - ], + 435s - "template": { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBoAAAAAAEDCAAoAAAAAAIGQCgAAAAABAcQKAAAAAACGQ0AAABBdG9tQXRvbWljTnVtIRoHAAAAAAAAABwAKwZAaAAAAAMDAQcQKAAAAAACGQ0AAABBdG9tQXRvbWljTnVtIRoHAAAAAAAAABwAKwZAaAAAAAMDAQsAAQABAgACAxgAGRwAAABTaW5nbGVPckRvdWJsZU9yQXJvbWF0aWNCb25kIRoBAAAAAAAAABwAKwQCGAAZHAAAAFNpbmdsZU9yRG91YmxlT3JBcm9tYXRpY0JvbmQhGgEAAAAAAAAAHAArAwVIDAYEGAAZHAAAAFNpbmdsZU9yRG91YmxlT3JBcm9tYXRpY0JvbmQhGgEAAAAAAAAAHAArBQYYABkcAAAAU2luZ2xlT3JEb3VibGVPckFyb21hdGljQm9uZCEaAQAAAAAAAAAcACsXBAAAAAAAAAAW", + 435s - "smarts": "[#6]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 435s - }, + 435s - "modifiedAtoms": [ + 435s - "3", + 435s - "5" + 435s - ], + 435s - "modifiedBonds": [ + 435s - "2", + 435s - "3", + 435s - "5", + 435s - "6" + 435s - ] + 435s - }, + 435s - { + 435s - "tautomers": [ + 435s - { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAIAAAACAAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAgZAKAAAAAAEB0AoAAAAAwMGQGgAAAADAwEHQDgAAAADAQMGQGgAAAADAwELAAEAAQIAAgMAAwRIDAUDSAwEBkgMBwVIDAYHSAwUAQAAAAUDBAYHBRcEAAAAAAAAABY=", + 435s - "smiles": "COOc1cc[nH]n1" + 435s - }, + 435s - { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAIAAAACAAAAIABBgBgAAAAAQMIACAAAAACCAAoAAAAAwIGQCgAAAADBAdAOAAAAAMBAwZAaAAAAAMDAQdgKAAAAAMDBkBoAAAAAwMBCwABAAECAAIDIAMEaAwFA2gMBAZoDAcFaAwGB2gMFAEAAAAFAwQGBwUXBAAAAAAAAAAW", + 435s - "smiles": "COOc1ccn[nH]1" + 435s - } + 435s - ], + 435s - "template": { + 435s - "pkl": "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", + 435s - "smarts": "[#6]-[#8]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 435s - }, + 435s - "modifiedAtoms": [ + 435s - "4", + 435s - "6" + 435s - ], + 435s - "modifiedBonds": [ + 435s - "3", + 435s - "4", + 435s - "6", + 435s - "7" + 435s - ] + 435s - }, + 435s - { + 435s - "tautomers": [ + 435s - { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAJAAAACQAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAggAKAAAAAACBkAoAAAAAAQHQCgAAAADAwZAaAAAAAMDAQdAOAAAAAMBAwZAaAAAAAMDAQsAAQABAgACAwADBAAEBUgMBgRIDAUHSAwIBkgMBwhIDBQBAAAABQQFBwgGFwQAAAAAAAAAFg==", + 435s - "smiles": "COOOc1cc[nH]n1" + 435s - }, + 435s - { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAJAAAACQAAAIABBgBgAAAAAQMIACAAAAACCAAgAAAAAggAKAAAAAMCBkAoAAAAAwQHQDgAAAADAQMGQGgAAAADAwEHYCgAAAADAwZAaAAAAAMDAQsAAQABAgACAwADBCAEBWgMBgRoDAUHaAwIBmgMBwhoDBQBAAAABQQFBwgGFwQAAAAAAAAAFg==", + 435s - "smiles": "COOOc1ccn[nH]1" + 435s - } + 435s - ], + 435s - "template": { + 435s - "pkl": "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",+ 435s - "smarts": "[#6]-[#8]-[#8]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 435s - }, + 435s - "modifiedAtoms": [ + 435s - "5", + 435s - "7" + 435s - ], + 435s - "modifiedBonds": [ + 435s - "4", + 435s - "5", + 435s - "7", + 435s - "8" + 435s - ] + 435s - } + 435s - ] + 435s - } + 435s - 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 435s + ^ 435s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false); 435s - mol_to_xqmol 435s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 435s - { + 435s - "xqm_type": "3", + 435s - "tautomers": [ + 435s - { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0AoAAAAAwMHQDgAAAADAQMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 435s - "smiles": "COc1cc[nH]n1 |LN:1:1.3|" + 435s - }, + 435s - { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0A4AAAAAwEDB2AoAAAAAwMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 435s - "smiles": "COc1ccn[nH]1 |LN:1:1.3|" + 435s - } + 435s - ], + 435s - "template": { + 435s - "pkl": "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",+ 435s - "smarts": "[#6]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1 |LN:1:1.3|" + 435s - }, + 435s - "modifiedAtoms": [ + 435s - "3", + 435s - "4" + 435s - ], + 435s - "modifiedBonds": [ + 435s - "2", + 435s - "4", + 435s - "5", + 435s - "6" + 435s - ] + 435s - } + 435s - 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false); 435s + ^ 435s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, true, false); 435s - mol_to_xqmol 435s --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 435s - { + 435s - "xqm_type": "2", + 435s - "mols": [ + 435s - { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBoAAAAAAEDCAAoAAAAAAIGQCgAAAAABAdAKAAAAAMDBkBoAAAAAwMBB0A4AAAAAwEDBkBoAAAAAwMBCwABAAECAAIDSAwEAkgMAwVIDAYESAwFBkgMFwQAAAAAAAAAFg==", + 435s - "smiles": "COc1cc[nH]n1" + 435s - }, + 435s - { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAIAAAACAAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAgZAKAAAAAAEB0AoAAAAAwMGQGgAAAADAwEHQDgAAAADAQMGQGgAAAADAwELAAEAAQIAAgMAAwRIDAUDSAwEBkgMBwVIDAYHSAwXBAAAAAAAAAAW", + 435s - "smiles": "COOc1cc[nH]n1" + 435s - }, + 435s - { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAJAAAACQAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAggAKAAAAAACBkAoAAAAAAQHQCgAAAADAwZAaAAAAAMDAQdAOAAAAAMBAwZAaAAAAAMDAQsAAQABAgACAwADBAAEBUgMBgRIDAUHSAwIBkgMBwhIDBcEAAAAAAAAABY=",+ 435s - "smiles": "COOOc1cc[nH]n1" + 435s - } + 435s - ] + 435s - } + 435s - 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, true, fal... 435s + ^ 435s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, false); 435s - mol_to_xqmol 435s ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 435s - { + 435s - "xqm_type": "1", + 435s - "mol": { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0AoAAAAAwMHQDgAAAADAQMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=",+ 435s - "smiles": "COc1cc[nH]n1" + 435s - } + 435s - } + 435s - 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, fa... 435s + ^ 435s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, false, true); 435s - mol_to_xqmol 435s ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 435s - { + 435s - "xqm_type": "1", + 435s - "mol": { + 435s - "pkl": "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",+ 435s - "smarts": "[#6]-[#8]-[#6&D3]1:[#7&D2]:[#7&D2]:[#6&D2]:[#6&D2]:1" + 435s - } + 435s - } + 435s - 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, fa... 435s + ^ 435s -- substructure searching 435s select 'Cc1[nH]nc(F)c1'::mol @> mol_to_xqmol('Cc1n[nH]c(F)c1'::mol); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'Cc1[nH]nc(F)c1'::mol @> mol_to_xqmol('Cc1n[nH]c(F)c1... 435s + ^ 435s select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH]c(F)c1'::mol)); 435s - substruct 435s ------------ 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH... 435s + ^ 435s select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH]c(F)n1'::mol)); 435s - substruct 435s ------------ 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH... 435s + ^ 435s select substruct('COC'::mol,'COC |LN:1:1.3|'::mol); 435s - substruct 435s ------------ 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select substruct('COC'::mol,'COC |LN:1:1.3|'::mol); 435s + ^ 435s select substruct('COC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 435s - substruct 435s ------------ 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select substruct('COC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::m... 435s + ^ 435s select substruct('COOC'::mol,'COC |LN:1:1.3|'::mol); 435s - substruct 435s ------------ 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select substruct('COOC'::mol,'COC |LN:1:1.3|'::mol); 435s + ^ 435s select substruct('COOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 435s - substruct 435s ------------ 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select substruct('COOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::... 435s + ^ 435s select substruct('COOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 435s - substruct 435s ------------ 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select substruct('COOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|':... 435s + ^ 435s select substruct('COOOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 435s - substruct 435s ------------ 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select substruct('COOOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'... 435s + ^ 435s select 'COc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...'COc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 435s + ^ 435s select 'COc1[n][nH]cc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...Oc1[n][nH]cc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 435s + ^ 435s select 'COOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...COOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 435s + ^ 435s select 'COOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...OOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 435s + ^ 435s select 'COOOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...OOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 435s + ^ 435s -- edge cases and error handling 435s select mol_to_xqmol('C1'::mol); 435s -ERROR: could not create molecule from SMILES 'C1' 435s +ERROR: type "mol" does not exist 435s LINE 1: select mol_to_xqmol('C1'::mol); 435s - ^ 435s + ^ 435s select mol_to_xqmol('c1cc1'::mol); 435s -ERROR: MolToXQMol: Can't kekulize mol. Unkekulized atoms: 0 1 2 435s +ERROR: type "mol" does not exist 435s +LINE 1: select mol_to_xqmol('c1cc1'::mol); 435s + ^ 435s select mol_to_xqmol('COC1=NNC=C1'::mol); 435s - mol_to_xqmol 435s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 435s - { + 435s - "xqm_type": "3", + 435s - "tautomers": [ + 435s - { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0AoAAAAAwMHQDgAAAADAQMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 435s - "smiles": "COc1cc[nH]n1" + 435s - }, + 435s - { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0A4AAAAAwEDB2AoAAAAAwMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 435s - "smiles": "COc1ccn[nH]1" + 435s - } + 435s - ], + 435s - "template": { + 435s - "pkl": "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",+ 435s - "smarts": "[#6]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 435s - }, + 435s - "modifiedAtoms": [ + 435s - "3", + 435s - "4" + 435s - ], + 435s - "modifiedBonds": [ + 435s - "2", + 435s - "4", + 435s - "5", + 435s - "6" + 435s - ] + 435s - } + 435s - 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select mol_to_xqmol('COC1=NNC=C1'::mol); 435s + ^ 435s select 'CCOC1=NNC=C1'::mol@>mol_to_xqmol('COC1=NNC=C1'::mol); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'CCOC1=NNC=C1'::mol@>mol_to_xqmol('COC1=NNC=C1'::mol)... 435s + ^ 435s select mol_to_xqmol('CCCC'::mol); 435s - mol_to_xqmol 435s ----------------------------------------------------------------------------------------------------------------------------------------- 435s - { + 435s - "xqm_type": "1", + 435s - "mol": { + 435s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAEAAAAAwAAAIABBgBgAAAAAQMGAGAAAAACAgYAYAAAAAICBgBgAAAAAQMLAAEAAQIAAgMAFAAAAAAXBAAAAAAAAAAW",+ 435s - "smiles": "CCCC" + 435s - } + 435s - } + 435s - 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select mol_to_xqmol('CCCC'::mol); 435s + ^ 435s select 'CCCCOC'::mol@>mol_to_xqmol('CCCC'::mol); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'CCCCOC'::mol@>mol_to_xqmol('CCCC'::mol); 435s + ^ 435s -- interaction with the generic groups 435s select 'COC1=NNC(CC)=C1'::mol @>> mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 435s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'COC1=NNC(CC)=C1'::mol @>> mol_adjust_query_propertie... 435s + ^ 435s select 'COC1=NNC(C=C)=C1'::mol @>> mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 435s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'COC1=NNC(C=C)=C1'::mol @>> mol_adjust_query_properti... 435s + ^ 435s select 'COC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 435s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'COC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_qu... 435s + ^ 435s select 'COC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 435s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'COC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_q... 435s + ^ 435s select 'COOC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 435s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'COOC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_q... 435s + ^ 435s select 'COOC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 435s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'COOC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_... 435s + ^ 435s -- problems we've encountered 435s 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); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: ...ect 'CCOC(=O)c1cc2n(n1)C(C(=O)O)Nc1cc(Cl)ccc1-2'::mol @> mol... 435s + ^ 435s -- link nodes and variable attachment points 435s select 'Cc1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 435s Mrv2305 09052314502D 435s @@ -466,11 +184,9 @@ 435s M V30 END BOND 435s M V30 END CTAB 435s M END')); 435s - ?column? 435s ----------- 435s - t 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'Cc1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_... 435s + ^ 435s select 'c1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 435s Mrv2305 09052314502D 435s 435s @@ -509,8 +225,6 @@ 435s M V30 END BOND 435s M V30 END CTAB 435s M END')); 435s - ?column? 435s ----------- 435s - f 435s -(1 row) 435s - 435s +ERROR: type "mol" does not exist 435s +LINE 1: select 'c1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_c... 435s + ^ 435s ### End 17 installcheck (FAILED with exit code 1) ### 435s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 435s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 436s autopkgtest [20:56:44]: test installcheck: -----------------------] 436s autopkgtest [20:56:44]: test installcheck: - - - - - - - - - - results - - - - - - - - - - 436s installcheck FAIL non-zero exit status 1 437s autopkgtest [20:56:45]: @@@@@@@@@@@@@@@@@@@@ summary 437s installcheck FAIL non-zero exit status 1 441s nova [W] Skipping flock for amd64 441s Creating nova instance adt-plucky-amd64-rdkit-20241123-204928-juju-7f2275-prod-proposed-migration-environment-20-e20fbc8f-4100-4058-9964-e7da3cba8237 from image adt/ubuntu-plucky-amd64-server-20241119.img (UUID 2e5306de-7efa-448c-bc27-5518979e66f0)... 441s nova [W] nova quota exceeded (attempt #0)