0s autopkgtest [20:51:25]: starting date and time: 2024-11-23 20:51:25+0000 0s autopkgtest [20:51:25]: git checkout: 6408f825 Correct logic in old-systemd fallback code 0s autopkgtest [20:51:25]: host juju-7f2275-prod-proposed-migration-environment-9; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.zq2cuzq2/out --timeout-copy=6000 --setup-commands 'ln -s /dev/null /etc/systemd/system/bluetooth.service; printf "http_proxy=http://squid.internal:3128\nhttps_proxy=http://squid.internal:3128\nno_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\n" >> /etc/environment' --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 -- lxd -r lxd-armhf-10.145.243.242 lxd-armhf-10.145.243.242:autopkgtest/ubuntu/plucky/armhf 53s autopkgtest [20:52:18]: testbed dpkg architecture: armhf 56s autopkgtest [20:52:21]: testbed apt version: 2.9.8 56s autopkgtest [20:52:21]: @@@@@@@@@@@@@@@@@@@@ test bed setup 64s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [73.9 kB] 64s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [9704 B] 64s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [13.6 kB] 64s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [925 kB] 64s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [53.2 kB] 64s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf Packages [61.7 kB] 64s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/restricted armhf Packages [756 B] 64s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/universe armhf Packages [721 kB] 64s Get:9 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse armhf Packages [5924 B] 64s Fetched 1865 kB in 1s (2099 kB/s) 65s Reading package lists... 83s tee: /proc/self/fd/2: Permission denied 104s Hit:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease 104s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 104s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 104s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 105s Reading package lists... 105s Reading package lists... 106s Building dependency tree... 106s Reading state information... 106s Calculating upgrade... 107s The following packages will be upgraded: 107s bash debconf debconf-i18n dracut-install pinentry-curses python3-blinker 107s python3-debconf vim-common vim-tiny xxd 107s 10 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 107s Need to get 2249 kB of archives. 107s After this operation, 4096 B of additional disk space will be used. 107s Get:1 http://ftpmaster.internal/ubuntu plucky/main armhf bash armhf 5.2.32-1ubuntu2 [673 kB] 107s Get:2 http://ftpmaster.internal/ubuntu plucky/main armhf debconf-i18n all 1.5.87ubuntu1 [204 kB] 107s Get:3 http://ftpmaster.internal/ubuntu plucky/main armhf python3-debconf all 1.5.87ubuntu1 [4156 B] 107s Get:4 http://ftpmaster.internal/ubuntu plucky/main armhf debconf all 1.5.87ubuntu1 [124 kB] 107s Get:5 http://ftpmaster.internal/ubuntu plucky/main armhf vim-tiny armhf 2:9.1.0861-1ubuntu1 [694 kB] 107s Get:6 http://ftpmaster.internal/ubuntu plucky/main armhf vim-common all 2:9.1.0861-1ubuntu1 [395 kB] 107s Get:7 http://ftpmaster.internal/ubuntu plucky/main armhf xxd armhf 2:9.1.0861-1ubuntu1 [67.0 kB] 107s Get:8 http://ftpmaster.internal/ubuntu plucky/main armhf dracut-install armhf 105-2ubuntu2 [37.5 kB] 107s Get:9 http://ftpmaster.internal/ubuntu plucky/main armhf pinentry-curses armhf 1.3.1-0ubuntu2 [40.0 kB] 107s Get:10 http://ftpmaster.internal/ubuntu plucky/main armhf python3-blinker all 1.9.0-1 [10.7 kB] 108s Preconfiguring packages ... 108s Fetched 2249 kB in 1s (3503 kB/s) 108s (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 ... 59616 files and directories currently installed.) 108s Preparing to unpack .../bash_5.2.32-1ubuntu2_armhf.deb ... 108s Unpacking bash (5.2.32-1ubuntu2) over (5.2.32-1ubuntu1) ... 108s Setting up bash (5.2.32-1ubuntu2) ... 108s 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 108s (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 ... 59616 files and directories currently installed.) 108s Preparing to unpack .../debconf-i18n_1.5.87ubuntu1_all.deb ... 108s Unpacking debconf-i18n (1.5.87ubuntu1) over (1.5.86ubuntu1) ... 108s Preparing to unpack .../python3-debconf_1.5.87ubuntu1_all.deb ... 108s Unpacking python3-debconf (1.5.87ubuntu1) over (1.5.86ubuntu1) ... 108s Preparing to unpack .../debconf_1.5.87ubuntu1_all.deb ... 108s Unpacking debconf (1.5.87ubuntu1) over (1.5.86ubuntu1) ... 108s Setting up debconf (1.5.87ubuntu1) ... 108s (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 ... 59616 files and directories currently installed.) 108s Preparing to unpack .../0-vim-tiny_2%3a9.1.0861-1ubuntu1_armhf.deb ... 108s Unpacking vim-tiny (2:9.1.0861-1ubuntu1) over (2:9.1.0777-1ubuntu1) ... 108s Preparing to unpack .../1-vim-common_2%3a9.1.0861-1ubuntu1_all.deb ... 108s Unpacking vim-common (2:9.1.0861-1ubuntu1) over (2:9.1.0777-1ubuntu1) ... 108s Preparing to unpack .../2-xxd_2%3a9.1.0861-1ubuntu1_armhf.deb ... 108s Unpacking xxd (2:9.1.0861-1ubuntu1) over (2:9.1.0777-1ubuntu1) ... 108s Preparing to unpack .../3-dracut-install_105-2ubuntu2_armhf.deb ... 108s Unpacking dracut-install (105-2ubuntu2) over (105-1ubuntu1) ... 108s Preparing to unpack .../4-pinentry-curses_1.3.1-0ubuntu2_armhf.deb ... 108s Unpacking pinentry-curses (1.3.1-0ubuntu2) over (1.2.1-3ubuntu5) ... 108s Preparing to unpack .../5-python3-blinker_1.9.0-1_all.deb ... 109s Unpacking python3-blinker (1.9.0-1) over (1.8.2-1) ... 109s Setting up pinentry-curses (1.3.1-0ubuntu2) ... 109s Setting up python3-debconf (1.5.87ubuntu1) ... 109s Setting up debconf-i18n (1.5.87ubuntu1) ... 109s Setting up xxd (2:9.1.0861-1ubuntu1) ... 109s Setting up vim-common (2:9.1.0861-1ubuntu1) ... 109s Setting up dracut-install (105-2ubuntu2) ... 109s Setting up python3-blinker (1.9.0-1) ... 109s Setting up vim-tiny (2:9.1.0861-1ubuntu1) ... 109s Processing triggers for debianutils (5.21) ... 109s Processing triggers for install-info (7.1.1-1) ... 109s Processing triggers for man-db (2.13.0-1) ... 110s Reading package lists... 111s Building dependency tree... 111s Reading state information... 111s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 113s autopkgtest [20:53:18]: rebooting testbed after setup commands that affected boot 182s autopkgtest [20:54:27]: testbed running kernel: Linux 6.8.0-49-generic #49~22.04.1-Ubuntu SMP PREEMPT_DYNAMIC Wed Nov 6 18:12:14 UTC 2 210s autopkgtest [20:54:55]: @@@@@@@@@@@@@@@@@@@@ apt-source rdkit 240s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed/universe rdkit 202309.3-7 (dsc) [2959 B] 240s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/universe rdkit 202309.3-7 (tar) [61.9 MB] 240s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/universe rdkit 202309.3-7 (diff) [25.2 kB] 240s gpgv: Signature made Mon Sep 23 11:07:49 2024 UTC 240s gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 240s gpgv: issuer "merkys@debian.org" 240s gpgv: Can't check signature: No public key 240s dpkg-source: warning: cannot verify inline signature for ./rdkit_202309.3-7.dsc: no acceptable signature found 243s autopkgtest [20:55:28]: testing package rdkit version 202309.3-7 245s autopkgtest [20:55:30]: build not needed 253s autopkgtest [20:55:38]: test installcheck: preparing testbed 265s Reading package lists... 266s Building dependency tree... 266s Reading state information... 266s Starting pkgProblemResolver with broken count: 0 266s Starting 2 pkgProblemResolver with broken count: 0 266s Done 267s The following additional packages will be installed: 267s fontconfig-config fonts-freefont-ttf libblas3 libboost-iostreams1.83.0 267s libboost-python1.83.0 libboost-serialization1.83.0 libcairo2 libcoordgen3 267s libfontconfig1 libfreetype6 libgfortran5 libinchi1.07 libjs-jquery 267s libjs-underscore libjson-perl liblapack3 libllvm19 libmaeparser1 267s libpixman-1-0 libpq5 libpython3.12t64 librdkit-dev librdkit1t64 267s libxcb-render0 libxcb-shm0 libxrender1 libxslt1.1 postgresql-17 267s postgresql-17-rdkit postgresql-client-17 postgresql-client-common 267s postgresql-common python3-numpy python3-rdkit rdkit-data rdkit-doc ssl-cert 267s Suggested packages: 267s postgresql-doc-17 gcc gfortran python-numpy-doc python3-dev python3-pytest 267s Recommended packages: 267s javascript-common libjson-xs-perl 267s The following NEW packages will be installed: 267s autopkgtest-satdep fontconfig-config fonts-freefont-ttf libblas3 267s libboost-iostreams1.83.0 libboost-python1.83.0 libboost-serialization1.83.0 267s libcairo2 libcoordgen3 libfontconfig1 libfreetype6 libgfortran5 libinchi1.07 267s libjs-jquery libjs-underscore libjson-perl liblapack3 libllvm19 267s libmaeparser1 libpixman-1-0 libpq5 libpython3.12t64 librdkit-dev 267s librdkit1t64 libxcb-render0 libxcb-shm0 libxrender1 libxslt1.1 postgresql-17 267s postgresql-17-rdkit postgresql-client-17 postgresql-client-common 267s postgresql-common python3-numpy python3-rdkit rdkit-data rdkit-doc ssl-cert 267s 0 upgraded, 38 newly installed, 0 to remove and 0 not upgraded. 267s Need to get 92.8 MB/92.8 MB of archives. 267s After this operation, 417 MB of additional disk space will be used. 267s Get:1 /tmp/autopkgtest.DK4LCY/1-autopkgtest-satdep.deb autopkgtest-satdep armhf 0 [756 B] 267s Get:2 http://ftpmaster.internal/ubuntu plucky/main armhf libjson-perl all 4.10000-1 [81.9 kB] 267s Get:3 http://ftpmaster.internal/ubuntu plucky/main armhf postgresql-client-common all 262 [36.7 kB] 267s Get:4 http://ftpmaster.internal/ubuntu plucky/main armhf ssl-cert all 1.1.3ubuntu1 [18.7 kB] 267s Get:5 http://ftpmaster.internal/ubuntu plucky/main armhf postgresql-common all 262 [162 kB] 267s Get:6 http://ftpmaster.internal/ubuntu plucky/main armhf fonts-freefont-ttf all 20211204+svn4273-2 [5641 kB] 268s Get:7 http://ftpmaster.internal/ubuntu plucky/main armhf fontconfig-config armhf 2.15.0-1.1ubuntu2 [37.4 kB] 268s Get:8 http://ftpmaster.internal/ubuntu plucky/main armhf libblas3 armhf 3.12.0-3build2 [126 kB] 268s Get:9 http://ftpmaster.internal/ubuntu plucky/main armhf libboost-iostreams1.83.0 armhf 1.83.0-3.2ubuntu2 [257 kB] 268s Get:10 http://ftpmaster.internal/ubuntu plucky/main armhf libboost-python1.83.0 armhf 1.83.0-3.2ubuntu2 [307 kB] 268s Get:11 http://ftpmaster.internal/ubuntu plucky/universe armhf libboost-serialization1.83.0 armhf 1.83.0-3.2ubuntu2 [333 kB] 268s Get:12 http://ftpmaster.internal/ubuntu plucky/main armhf libfreetype6 armhf 2.13.3+dfsg-1 [330 kB] 268s Get:13 http://ftpmaster.internal/ubuntu plucky/main armhf libfontconfig1 armhf 2.15.0-1.1ubuntu2 [113 kB] 268s Get:14 http://ftpmaster.internal/ubuntu plucky/main armhf libpixman-1-0 armhf 0.44.0-3 [183 kB] 268s Get:15 http://ftpmaster.internal/ubuntu plucky/main armhf libxcb-render0 armhf 1.17.0-2 [15.3 kB] 268s Get:16 http://ftpmaster.internal/ubuntu plucky/main armhf libxcb-shm0 armhf 1.17.0-2 [5774 B] 268s Get:17 http://ftpmaster.internal/ubuntu plucky/main armhf libxrender1 armhf 1:0.9.10-1.1build1 [16.0 kB] 268s Get:18 http://ftpmaster.internal/ubuntu plucky/main armhf libcairo2 armhf 1.18.2-2 [484 kB] 268s Get:19 http://ftpmaster.internal/ubuntu plucky/universe armhf libcoordgen3 armhf 3.0.2-1 [190 kB] 268s Get:20 http://ftpmaster.internal/ubuntu plucky/main armhf libgfortran5 armhf 14.2.0-8ubuntu1 [311 kB] 268s Get:21 http://ftpmaster.internal/ubuntu plucky/universe armhf libinchi1.07 armhf 1.07.1+dfsg-5 [492 kB] 268s Get:22 http://ftpmaster.internal/ubuntu plucky/main armhf libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 268s Get:23 http://ftpmaster.internal/ubuntu plucky/main armhf libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 268s Get:24 http://ftpmaster.internal/ubuntu plucky/main armhf liblapack3 armhf 3.12.0-3build2 [2086 kB] 268s Get:25 http://ftpmaster.internal/ubuntu plucky/main armhf libllvm19 armhf 1:19.1.2-1ubuntu1 [27.8 MB] 269s Get:26 http://ftpmaster.internal/ubuntu plucky/universe armhf libmaeparser1 armhf 1.3.1-1build1 [89.3 kB] 269s Get:27 http://ftpmaster.internal/ubuntu plucky/main armhf libpq5 armhf 17.0-1 [231 kB] 269s Get:28 http://ftpmaster.internal/ubuntu plucky/main armhf libpython3.12t64 armhf 3.12.7-3 [2075 kB] 269s Get:29 http://ftpmaster.internal/ubuntu plucky-proposed/universe armhf librdkit1t64 armhf 202309.3-7 [4662 kB] 269s Get:30 http://ftpmaster.internal/ubuntu plucky-proposed/universe armhf librdkit-dev armhf 202309.3-7 [305 kB] 269s Get:31 http://ftpmaster.internal/ubuntu plucky/main armhf libxslt1.1 armhf 1.1.39-0exp1ubuntu1 [150 kB] 269s Get:32 http://ftpmaster.internal/ubuntu plucky/main armhf postgresql-client-17 armhf 17.0-1 [2065 kB] 269s Get:33 http://ftpmaster.internal/ubuntu plucky/main armhf postgresql-17 armhf 17.0-1 [16.9 MB] 270s Get:34 http://ftpmaster.internal/ubuntu plucky-proposed/universe armhf postgresql-17-rdkit armhf 202309.3-7 [348 kB] 270s Get:35 http://ftpmaster.internal/ubuntu plucky/main armhf python3-numpy armhf 1:1.26.4+ds-11ubuntu1 [3975 kB] 270s Get:36 http://ftpmaster.internal/ubuntu plucky-proposed/universe armhf rdkit-data all 202309.3-7 [12.6 MB] 270s Get:37 http://ftpmaster.internal/ubuntu plucky-proposed/universe armhf python3-rdkit armhf 202309.3-7 [4170 kB] 270s Get:38 http://ftpmaster.internal/ubuntu plucky-proposed/universe armhf rdkit-doc all 202309.3-7 [5829 kB] 271s Preconfiguring packages ... 271s Fetched 92.8 MB in 3s (28.9 MB/s) 271s Selecting previously unselected package libjson-perl. 271s (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 ... 59616 files and directories currently installed.) 271s Preparing to unpack .../00-libjson-perl_4.10000-1_all.deb ... 271s Unpacking libjson-perl (4.10000-1) ... 271s Selecting previously unselected package postgresql-client-common. 271s Preparing to unpack .../01-postgresql-client-common_262_all.deb ... 271s Unpacking postgresql-client-common (262) ... 271s Selecting previously unselected package ssl-cert. 271s Preparing to unpack .../02-ssl-cert_1.1.3ubuntu1_all.deb ... 271s Unpacking ssl-cert (1.1.3ubuntu1) ... 271s Selecting previously unselected package postgresql-common. 271s Preparing to unpack .../03-postgresql-common_262_all.deb ... 271s Adding 'diversion of /usr/bin/pg_config to /usr/bin/pg_config.libpq-dev by postgresql-common' 271s Unpacking postgresql-common (262) ... 271s Selecting previously unselected package fonts-freefont-ttf. 271s Preparing to unpack .../04-fonts-freefont-ttf_20211204+svn4273-2_all.deb ... 271s Unpacking fonts-freefont-ttf (20211204+svn4273-2) ... 271s Selecting previously unselected package fontconfig-config. 271s Preparing to unpack .../05-fontconfig-config_2.15.0-1.1ubuntu2_armhf.deb ... 271s Unpacking fontconfig-config (2.15.0-1.1ubuntu2) ... 271s Selecting previously unselected package libblas3:armhf. 271s Preparing to unpack .../06-libblas3_3.12.0-3build2_armhf.deb ... 271s Unpacking libblas3:armhf (3.12.0-3build2) ... 271s Selecting previously unselected package libboost-iostreams1.83.0:armhf. 271s Preparing to unpack .../07-libboost-iostreams1.83.0_1.83.0-3.2ubuntu2_armhf.deb ... 271s Unpacking libboost-iostreams1.83.0:armhf (1.83.0-3.2ubuntu2) ... 271s Selecting previously unselected package libboost-python1.83.0. 271s Preparing to unpack .../08-libboost-python1.83.0_1.83.0-3.2ubuntu2_armhf.deb ... 271s Unpacking libboost-python1.83.0 (1.83.0-3.2ubuntu2) ... 271s Selecting previously unselected package libboost-serialization1.83.0:armhf. 271s Preparing to unpack .../09-libboost-serialization1.83.0_1.83.0-3.2ubuntu2_armhf.deb ... 271s Unpacking libboost-serialization1.83.0:armhf (1.83.0-3.2ubuntu2) ... 271s Selecting previously unselected package libfreetype6:armhf. 271s Preparing to unpack .../10-libfreetype6_2.13.3+dfsg-1_armhf.deb ... 271s Unpacking libfreetype6:armhf (2.13.3+dfsg-1) ... 271s Selecting previously unselected package libfontconfig1:armhf. 271s Preparing to unpack .../11-libfontconfig1_2.15.0-1.1ubuntu2_armhf.deb ... 271s Unpacking libfontconfig1:armhf (2.15.0-1.1ubuntu2) ... 272s Selecting previously unselected package libpixman-1-0:armhf. 272s Preparing to unpack .../12-libpixman-1-0_0.44.0-3_armhf.deb ... 272s Unpacking libpixman-1-0:armhf (0.44.0-3) ... 272s Selecting previously unselected package libxcb-render0:armhf. 272s Preparing to unpack .../13-libxcb-render0_1.17.0-2_armhf.deb ... 272s Unpacking libxcb-render0:armhf (1.17.0-2) ... 272s Selecting previously unselected package libxcb-shm0:armhf. 272s Preparing to unpack .../14-libxcb-shm0_1.17.0-2_armhf.deb ... 272s Unpacking libxcb-shm0:armhf (1.17.0-2) ... 272s Selecting previously unselected package libxrender1:armhf. 272s Preparing to unpack .../15-libxrender1_1%3a0.9.10-1.1build1_armhf.deb ... 272s Unpacking libxrender1:armhf (1:0.9.10-1.1build1) ... 272s Selecting previously unselected package libcairo2:armhf. 272s Preparing to unpack .../16-libcairo2_1.18.2-2_armhf.deb ... 272s Unpacking libcairo2:armhf (1.18.2-2) ... 272s Selecting previously unselected package libcoordgen3:armhf. 272s Preparing to unpack .../17-libcoordgen3_3.0.2-1_armhf.deb ... 272s Unpacking libcoordgen3:armhf (3.0.2-1) ... 272s Selecting previously unselected package libgfortran5:armhf. 272s Preparing to unpack .../18-libgfortran5_14.2.0-8ubuntu1_armhf.deb ... 272s Unpacking libgfortran5:armhf (14.2.0-8ubuntu1) ... 272s Selecting previously unselected package libinchi1.07. 272s Preparing to unpack .../19-libinchi1.07_1.07.1+dfsg-5_armhf.deb ... 272s Unpacking libinchi1.07 (1.07.1+dfsg-5) ... 272s Selecting previously unselected package libjs-jquery. 272s Preparing to unpack .../20-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 272s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 272s Selecting previously unselected package libjs-underscore. 272s Preparing to unpack .../21-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 272s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 272s Selecting previously unselected package liblapack3:armhf. 272s Preparing to unpack .../22-liblapack3_3.12.0-3build2_armhf.deb ... 272s Unpacking liblapack3:armhf (3.12.0-3build2) ... 272s Selecting previously unselected package libllvm19:armhf. 272s Preparing to unpack .../23-libllvm19_1%3a19.1.2-1ubuntu1_armhf.deb ... 272s Unpacking libllvm19:armhf (1:19.1.2-1ubuntu1) ... 273s Selecting previously unselected package libmaeparser1:armhf. 273s Preparing to unpack .../24-libmaeparser1_1.3.1-1build1_armhf.deb ... 273s Unpacking libmaeparser1:armhf (1.3.1-1build1) ... 273s Selecting previously unselected package libpq5:armhf. 273s Preparing to unpack .../25-libpq5_17.0-1_armhf.deb ... 273s Unpacking libpq5:armhf (17.0-1) ... 273s Selecting previously unselected package libpython3.12t64:armhf. 273s Preparing to unpack .../26-libpython3.12t64_3.12.7-3_armhf.deb ... 273s Unpacking libpython3.12t64:armhf (3.12.7-3) ... 273s Selecting previously unselected package librdkit1t64. 273s Preparing to unpack .../27-librdkit1t64_202309.3-7_armhf.deb ... 273s Unpacking librdkit1t64 (202309.3-7) ... 273s Selecting previously unselected package librdkit-dev. 273s Preparing to unpack .../28-librdkit-dev_202309.3-7_armhf.deb ... 273s Unpacking librdkit-dev (202309.3-7) ... 273s Selecting previously unselected package libxslt1.1:armhf. 273s Preparing to unpack .../29-libxslt1.1_1.1.39-0exp1ubuntu1_armhf.deb ... 273s Unpacking libxslt1.1:armhf (1.1.39-0exp1ubuntu1) ... 273s Selecting previously unselected package postgresql-client-17. 273s Preparing to unpack .../30-postgresql-client-17_17.0-1_armhf.deb ... 273s Unpacking postgresql-client-17 (17.0-1) ... 273s Selecting previously unselected package postgresql-17. 273s Preparing to unpack .../31-postgresql-17_17.0-1_armhf.deb ... 273s Unpacking postgresql-17 (17.0-1) ... 274s Selecting previously unselected package postgresql-17-rdkit. 274s Preparing to unpack .../32-postgresql-17-rdkit_202309.3-7_armhf.deb ... 274s Unpacking postgresql-17-rdkit (202309.3-7) ... 274s Selecting previously unselected package python3-numpy. 274s Preparing to unpack .../33-python3-numpy_1%3a1.26.4+ds-11ubuntu1_armhf.deb ... 274s Unpacking python3-numpy (1:1.26.4+ds-11ubuntu1) ... 274s Selecting previously unselected package rdkit-data. 274s Preparing to unpack .../34-rdkit-data_202309.3-7_all.deb ... 274s Unpacking rdkit-data (202309.3-7) ... 274s Selecting previously unselected package python3-rdkit. 274s Preparing to unpack .../35-python3-rdkit_202309.3-7_armhf.deb ... 274s Unpacking python3-rdkit (202309.3-7) ... 275s Selecting previously unselected package rdkit-doc. 275s Preparing to unpack .../36-rdkit-doc_202309.3-7_all.deb ... 275s Unpacking rdkit-doc (202309.3-7) ... 275s Selecting previously unselected package autopkgtest-satdep. 275s Preparing to unpack .../37-1-autopkgtest-satdep.deb ... 275s Unpacking autopkgtest-satdep (0) ... 275s Setting up postgresql-client-common (262) ... 275s Setting up libboost-python1.83.0 (1.83.0-3.2ubuntu2) ... 275s Setting up libpixman-1-0:armhf (0.44.0-3) ... 275s Setting up libllvm19:armhf (1:19.1.2-1ubuntu1) ... 275s Setting up libxrender1:armhf (1:0.9.10-1.1build1) ... 275s Setting up libxcb-render0:armhf (1.17.0-2) ... 275s Setting up libpq5:armhf (17.0-1) ... 276s Setting up fonts-freefont-ttf (20211204+svn4273-2) ... 276s Setting up libxcb-shm0:armhf (1.17.0-2) ... 276s Setting up rdkit-data (202309.3-7) ... 276s Setting up libpython3.12t64:armhf (3.12.7-3) ... 276s Setting up libboost-serialization1.83.0:armhf (1.83.0-3.2ubuntu2) ... 276s Setting up libblas3:armhf (3.12.0-3build2) ... 276s update-alternatives: using /usr/lib/arm-linux-gnueabihf/blas/libblas.so.3 to provide /usr/lib/arm-linux-gnueabihf/libblas.so.3 (libblas.so.3-arm-linux-gnueabihf) in auto mode 276s Setting up libfreetype6:armhf (2.13.3+dfsg-1) ... 276s Setting up ssl-cert (1.1.3ubuntu1) ... 276s Created symlink '/etc/systemd/system/multi-user.target.wants/ssl-cert.service' → '/usr/lib/systemd/system/ssl-cert.service'. 276s Setting up libboost-iostreams1.83.0:armhf (1.83.0-3.2ubuntu2) ... 276s Setting up libgfortran5:armhf (14.2.0-8ubuntu1) ... 276s Setting up libjson-perl (4.10000-1) ... 276s Setting up libxslt1.1:armhf (1.1.39-0exp1ubuntu1) ... 276s Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 276s Setting up libcoordgen3:armhf (3.0.2-1) ... 276s Setting up libinchi1.07 (1.07.1+dfsg-5) ... 276s Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 276s Setting up liblapack3:armhf (3.12.0-3build2) ... 276s update-alternatives: using /usr/lib/arm-linux-gnueabihf/lapack/liblapack.so.3 to provide /usr/lib/arm-linux-gnueabihf/liblapack.so.3 (liblapack.so.3-arm-linux-gnueabihf) in auto mode 276s Setting up postgresql-client-17 (17.0-1) ... 277s 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 277s Setting up fontconfig-config (2.15.0-1.1ubuntu2) ... 277s Setting up rdkit-doc (202309.3-7) ... 277s Setting up libmaeparser1:armhf (1.3.1-1build1) ... 277s Setting up postgresql-common (262) ... 278s 278s Creating config file /etc/postgresql-common/createcluster.conf with new version 278s Building PostgreSQL dictionaries from installed myspell/hunspell packages... 278s Removing obsolete dictionary files: 278s Created symlink '/etc/systemd/system/multi-user.target.wants/postgresql.service' → '/usr/lib/systemd/system/postgresql.service'. 279s Setting up python3-numpy (1:1.26.4+ds-11ubuntu1) ... 281s Setting up libfontconfig1:armhf (2.15.0-1.1ubuntu2) ... 281s Setting up postgresql-17 (17.0-1) ... 281s Creating new PostgreSQL cluster 17/main ... 281s /usr/lib/postgresql/17/bin/initdb -D /var/lib/postgresql/17/main --auth-local peer --auth-host scram-sha-256 --no-instructions 281s The files belonging to this database system will be owned by user "postgres". 281s This user must also own the server process. 281s 281s The database cluster will be initialized with locale "C.UTF-8". 281s The default database encoding has accordingly been set to "UTF8". 281s The default text search configuration will be set to "english". 281s 281s Data page checksums are disabled. 281s 281s fixing permissions on existing directory /var/lib/postgresql/17/main ... ok 281s creating subdirectories ... ok 281s selecting dynamic shared memory implementation ... posix 281s selecting default "max_connections" ... 100 281s selecting default "shared_buffers" ... 128MB 281s selecting default time zone ... Etc/UTC 281s creating configuration files ... ok 281s running bootstrap script ... ok 282s performing post-bootstrap initialization ... ok 282s syncing data to disk ... ok 286s Setting up libcairo2:armhf (1.18.2-2) ... 286s Setting up librdkit1t64 (202309.3-7) ... 286s Setting up postgresql-17-rdkit (202309.3-7) ... 286s Setting up python3-rdkit (202309.3-7) ... 287s Setting up librdkit-dev (202309.3-7) ... 287s Setting up autopkgtest-satdep (0) ... 287s Processing triggers for man-db (2.13.0-1) ... 288s Processing triggers for libc-bin (2.40-1ubuntu3) ... 311s (Reading database ... 69232 files and directories currently installed.) 311s Removing autopkgtest-satdep (0) ... 317s autopkgtest [20:56:42]: test installcheck: [----------------------- 319s ### PostgreSQL 17 installcheck ### 319s Creating new PostgreSQL cluster 17/regress ... 322s make: Entering directory '/tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit' 322s echo "# +++ regress install-check in +++" && /usr/lib/postgresql/17/lib/pgxs/src/makefiles/../../src/test/regress/pg_regress --inputdir=/tmp/autopkgtest.DK4LCY/build.UcE/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 322s # +++ regress install-check in +++ 322s # using postmaster on localhost, port 5433 322s not ok 1 - rdkit-91 109 ms 322s not ok 2 - props 29 ms 322s not ok 3 - btree 29 ms 322s not ok 4 - molgist 26 ms 322s not ok 5 - bfpgist-91 24 ms 322s not ok 6 - bfpgin 23 ms 322s not ok 7 - sfpgist 22 ms 322s not ok 8 - slfpgist 22 ms 322s not ok 9 - fps 26 ms 322s not ok 10 - reaction 45 ms 322s not ok 11 - fmcs 21 ms 323s not ok 12 - query 21 ms 323s not ok 13 - xqm 25 ms 323s 1..13 323s # 13 of 13 tests failed. 323s # The differences that caused some tests to fail can be viewed in the file "/tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/regression.diffs". 323s # A copy of the test summary that you see above is saved in the file "/tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/regression.out". 323s make: Leaving directory '/tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit' 323s make: *** [/usr/lib/postgresql/17/lib/pgxs/src/makefiles/pgxs.mk:436: installcheck] Error 1 323s *** /tmp/pg_virtualenv.s9ZqOv/log/postgresql-17-regress.log (last 100 lines) *** 323s 2024-11-23 20:56:47.993 UTC [3943] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 18 323s 2024-11-23 20:56:47.993 UTC [3943] ubuntu@contrib_regression STATEMENT: select 'CCCCOC'::mol@>mol_to_xqmol('CCCC'::mol); 323s 2024-11-23 20:56:47.993 UTC [3943] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 27 323s 2024-11-23 20:56:47.993 UTC [3943] ubuntu@contrib_regression STATEMENT: select 'COC1=NNC(CC)=C1'::mol @>> mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 323s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 323s 2024-11-23 20:56:47.993 UTC [3943] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 28 323s 2024-11-23 20:56:47.993 UTC [3943] 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, 323s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 323s 2024-11-23 20:56:47.993 UTC [3943] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 27 323s 2024-11-23 20:56:47.993 UTC [3943] 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, 323s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 323s 2024-11-23 20:56:47.993 UTC [3943] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 28 323s 2024-11-23 20:56:47.993 UTC [3943] 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, 323s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 323s 2024-11-23 20:56:47.993 UTC [3943] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 28 323s 2024-11-23 20:56:47.993 UTC [3943] 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, 323s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 323s 2024-11-23 20:56:47.993 UTC [3943] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 29 323s 2024-11-23 20:56:47.993 UTC [3943] 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, 323s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 323s 2024-11-23 20:56:47.994 UTC [3943] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 54 323s 2024-11-23 20:56:47.994 UTC [3943] 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); 323s 2024-11-23 20:56:47.994 UTC [3943] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 33 323s 2024-11-23 20:56:47.994 UTC [3943] ubuntu@contrib_regression STATEMENT: select 'Cc1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 323s Mrv2305 09052314502D 323s 323s 0 0 0 0 0 999 V3000 323s M V30 BEGIN CTAB 323s M V30 COUNTS 13 13 0 0 0 323s M V30 BEGIN ATOM 323s M V30 1 N -4.75 1.9567 0 0 323s M V30 2 C -6.0837 1.1867 0 0 323s M V30 3 C -6.0837 -0.3534 0 0 323s M V30 4 C -4.75 -1.1234 0 0 323s M V30 5 C -3.4163 -0.3534 0 0 323s M V30 6 C -3.4163 1.1867 0 0 323s M V30 7 N -1.9692 1.7134 0 0 323s M V30 8 N -1.8822 -0.7768 0 0 323s M V30 9 C -1.0211 0.4999 0 0 323s M V30 10 C 0.5179 0.5536 0 0 323s M V30 11 N 1.2409 1.9133 0 0 323s M V30 12 * -5.6391 -0.0967 0 0 323s M V30 13 C -5.6391 -2.4067 0 0 323s M V30 END ATOM 323s M V30 BEGIN BOND 323s M V30 1 1 1 2 323s M V30 2 2 2 3 323s M V30 3 1 3 4 323s M V30 4 2 4 5 323s M V30 5 1 5 6 323s M V30 6 2 1 6 323s M V30 7 1 8 9 323s M V30 8 1 7 6 323s M V30 9 1 5 8 323s M V30 10 2 7 9 323s M V30 11 1 9 10 323s M V30 12 1 10 11 323s M V30 13 1 12 13 ENDPTS=(3 4 3 2) ATTACH=ANY 323s M V30 END BOND 323s M V30 END CTAB 323s M END')); 323s 2024-11-23 20:56:47.994 UTC [3943] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 32 323s 2024-11-23 20:56:47.994 UTC [3943] ubuntu@contrib_regression STATEMENT: select 'c1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 323s Mrv2305 09052314502D 323s 323s 0 0 0 0 0 999 V3000 323s M V30 BEGIN CTAB 323s M V30 COUNTS 13 13 0 0 0 323s M V30 BEGIN ATOM 323s M V30 1 N -4.75 1.9567 0 0 323s M V30 2 C -6.0837 1.1867 0 0 323s M V30 3 C -6.0837 -0.3534 0 0 323s M V30 4 C -4.75 -1.1234 0 0 323s M V30 5 C -3.4163 -0.3534 0 0 323s M V30 6 C -3.4163 1.1867 0 0 323s M V30 7 N -1.9692 1.7134 0 0 323s M V30 8 N -1.8822 -0.7768 0 0 323s M V30 9 C -1.0211 0.4999 0 0 323s M V30 10 C 0.5179 0.5536 0 0 323s M V30 11 N 1.2409 1.9133 0 0 323s M V30 12 * -5.6391 -0.0967 0 0 323s M V30 13 C -5.6391 -2.4067 0 0 323s M V30 END ATOM 323s M V30 BEGIN BOND 323s M V30 1 1 1 2 323s M V30 2 2 2 3 323s M V30 3 1 3 4 323s M V30 4 2 4 5 323s M V30 5 1 5 6 323s M V30 6 2 1 6 323s M V30 7 1 8 9 323s M V30 8 1 7 6 323s M V30 9 1 5 8 323s M V30 10 2 7 9 323s M V30 11 1 9 10 323s M V30 12 1 10 11 323s M V30 13 1 12 13 ENDPTS=(3 4 3 2) ATTACH=ANY 323s M V30 END BOND 323s M V30 END CTAB 323s M END')); 323s Dropping cluster 17/regress ... 323s **** /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/regression.diffs **** 323s diff -U3 /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/rdkit-91_1.out /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/rdkit-91.out 323s --- /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/rdkit-91_1.out 2024-11-23 20:55:28.000000000 +0000 323s +++ /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/rdkit-91.out 2024-11-23 20:56:47.596539763 +0000 323s @@ -4,181 +4,160 @@ 323s -- 323s SET client_min_messages = warning; 323s \set ECHO none 323s +ERROR: commutator operator = is already the commutator of operator = 323s RESET client_min_messages; 323s +SET extra_float_digits=0; 323s SELECT is_valid_smiles('c1ccccc1'); 323s - is_valid_smiles 323s ------------------ 323s - t 323s -(1 row) 323s - 323s +ERROR: function is_valid_smiles(unknown) does not exist 323s +LINE 1: SELECT is_valid_smiles('c1ccccc1'); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT mol_from_smiles('c1ccccc1'); 323s - mol_from_smiles 323s ------------------ 323s - c1ccccc1 323s -(1 row) 323s - 323s +ERROR: function mol_from_smiles(unknown) does not exist 323s +LINE 1: SELECT mol_from_smiles('c1ccccc1'); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT is_valid_smiles('c1ccccc'); 323s - is_valid_smiles 323s ------------------ 323s - f 323s -(1 row) 323s - 323s +ERROR: function is_valid_smiles(unknown) does not exist 323s +LINE 1: SELECT is_valid_smiles('c1ccccc'); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT mol_from_smiles('c1ccccc'); 323s -WARNING: could not create molecule from SMILES 'c1ccccc' 323s - mol_from_smiles 323s ------------------ 323s - 323s -(1 row) 323s - 323s +ERROR: function mol_from_smiles(unknown) does not exist 323s +LINE 1: SELECT mol_from_smiles('c1ccccc'); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT mol_from_smiles('cccccc'); 323s -WARNING: could not create molecule from SMILES 'cccccc' 323s - mol_from_smiles 323s ------------------ 323s - 323s -(1 row) 323s - 323s +ERROR: function mol_from_smiles(unknown) does not exist 323s +LINE 1: SELECT mol_from_smiles('cccccc'); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT is_valid_smiles('c1cccn1'); 323s - is_valid_smiles 323s ------------------ 323s - f 323s -(1 row) 323s - 323s +ERROR: function is_valid_smiles(unknown) does not exist 323s +LINE 1: SELECT is_valid_smiles('c1cccn1'); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT is_valid_smarts('c1ccc[n,c]1'); 323s - is_valid_smarts 323s ------------------ 323s - t 323s -(1 row) 323s - 323s -SELECT mol_from_smarts('c1ccc[n,c]1'); 323s - mol_from_smarts 323s ------------------ 323s - *1cccc1 323s -(1 row) 323s - 323s +ERROR: function is_valid_smarts(unknown) does not exist 323s +LINE 1: SELECT is_valid_smarts('c1ccc[n,c]1'); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +SELECT qmol_from_smarts('c1ccc[n,c]1'); 323s +ERROR: function qmol_from_smarts(unknown) does not exist 323s +LINE 1: SELECT qmol_from_smarts('c1ccc[n,c]1'); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT is_valid_smarts('c1ccc'); 323s - is_valid_smarts 323s ------------------ 323s - f 323s -(1 row) 323s - 323s -SELECT mol_from_smarts('c1ccc'); 323s -WARNING: could not create molecule from SMILES 'c1ccc' 323s - mol_from_smarts 323s ------------------ 323s - 323s -(1 row) 323s - 323s +ERROR: function is_valid_smarts(unknown) does not exist 323s +LINE 1: SELECT is_valid_smarts('c1ccc'); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +SELECT qmol_from_smarts('c1ccc'); 323s +ERROR: function qmol_from_smarts(unknown) does not exist 323s +LINE 1: SELECT qmol_from_smarts('c1ccc'); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT mol_to_smiles(mol_from_smiles('c1ccccc1')); 323s - mol_to_smiles 323s ---------------- 323s - c1ccccc1 323s -(1 row) 323s - 323s +ERROR: function mol_from_smiles(unknown) does not exist 323s +LINE 1: SELECT mol_to_smiles(mol_from_smiles('c1ccccc1')); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT mol_to_smarts(mol_from_smiles('c1ccccc1')); 323s - mol_to_smarts 323s ----------------------------------- 323s - [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 323s -(1 row) 323s - 323s +ERROR: function mol_from_smiles(unknown) does not exist 323s +LINE 1: SELECT mol_to_smarts(mol_from_smiles('c1ccccc1')); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT mol_to_smarts('c1cccc[n,c]1'::qmol); 323s - mol_to_smarts 323s ---------------- 323s - c1cccc[n,c]1 323s -(1 row) 323s - 323s +ERROR: type "qmol" does not exist 323s +LINE 1: SELECT mol_to_smarts('c1cccc[n,c]1'::qmol); 323s + ^ 323s SELECT mol_to_smiles('c1cccc[n,c]1'::qmol); 323s - mol_to_smiles 323s ---------------- 323s - *1ccccc1 323s -(1 row) 323s - 323s +ERROR: type "qmol" does not exist 323s +LINE 1: SELECT mol_to_smiles('c1cccc[n,c]1'::qmol); 323s + ^ 323s SELECT is_valid_smiles(''); 323s - is_valid_smiles 323s ------------------ 323s - t 323s -(1 row) 323s - 323s +ERROR: function is_valid_smiles(unknown) does not exist 323s +LINE 1: SELECT is_valid_smiles(''); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT mol_from_smiles(''); 323s - mol_from_smiles 323s ------------------ 323s - 323s -(1 row) 323s - 323s +ERROR: function mol_from_smiles(unknown) does not exist 323s +LINE 1: SELECT mol_from_smiles(''); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT mol_to_smiles(mol_from_smiles('')); 323s - mol_to_smiles 323s ---------------- 323s - 323s -(1 row) 323s - 323s +ERROR: function mol_from_smiles(unknown) does not exist 323s +LINE 1: SELECT mol_to_smiles(mol_from_smiles('')); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s CREATE TABLE pgmol (id int, m mol); 323s +ERROR: type "mol" does not exist 323s +LINE 1: CREATE TABLE pgmol (id int, m mol); 323s + ^ 323s \copy pgmol from 'data/data' 323s +ERROR: relation "pgmol" does not exist 323s CREATE UNIQUE INDEX mol_ididx ON pgmol (id); 323s +ERROR: relation "pgmol" does not exist 323s SELECT count(*) FROM pgmol; 323s - count 323s -------- 323s - 1000 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol; 323s + ^ 323s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 323s - count 323s -------- 323s - 901 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 323s + ^ 323s SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 323s - count 323s -------- 323s - 245 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 323s + ^ 323s SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 323s - count 323s -------- 323s - 901 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 323s + ^ 323s SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 323s - count 323s -------- 323s - 245 323s -(1 row) 323s - 323s -SELECT count(*) FROM pgmol WHERE m @> mol_from_smarts('c1ccccc1'); 323s - count 323s -------- 323s - 901 323s -(1 row) 323s - 323s -SELECT count(*) FROM pgmol WHERE m @> mol_from_smarts('c1cccnc1'); 323s - count 323s -------- 323s - 245 323s -(1 row) 323s - 323s -SELECT count(*) FROM pgmol WHERE m @> mol_from_smarts('c1ccc[n,c]c1'); 323s - count 323s -------- 323s - 939 323s -(1 row) 323s - 323s -SELECT count(*) FROM pgmol WHERE mol_from_smarts('c1ccccc1') <@ m; 323s - count 323s -------- 323s - 901 323s -(1 row) 323s - 323s -SELECT count(*) FROM pgmol WHERE mol_from_smarts('c1ccc[n,c]c1') <@ m; 323s - count 323s -------- 323s - 939 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 323s + ^ 323s +SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1ccccc1'); 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cc... 323s + ^ 323s +SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cccnc1'); 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cc... 323s + ^ 323s +SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1ccc[n,c]c1'); 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cc... 323s + ^ 323s +SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccccc1') <@ m; 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccccc1'... 323s + ^ 323s +SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccc[n,c]c1') <@ m; 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccc[n,c... 323s + ^ 323s SELECT id, rdkit_fp(m) AS f, maccs_fp(m) as maccsf INTO pgbfp FROM pgmol; 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: ...kit_fp(m) AS f, maccs_fp(m) as maccsf INTO pgbfp FROM pgmol; 323s + ^ 323s CREATE UNIQUE INDEX bfp_ididx ON pgbfp (id); 323s +ERROR: relation "pgbfp" does not exist 323s SELECT id, morgan_fp(m,1) AS f INTO pgsfp FROM pgmol; 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT id, morgan_fp(m,1) AS f INTO pgsfp FROM pgmol; 323s + ^ 323s CREATE UNIQUE INDEX sfp_ididx ON pgsfp (id); 323s +ERROR: relation "pgsfp" does not exist 323s SELECT id, torsion_fp(m) AS f INTO pgtorsfp FROM pgmol; 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT id, torsion_fp(m) AS f INTO pgtorsfp FROM pgmol; 323s + ^ 323s SELECT id, atompair_fp(m) AS f INTO pgpairfp FROM pgmol; 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT id, atompair_fp(m) AS f INTO pgpairfp FROM pgmol; 323s + ^ 323s set rdkit.tanimoto_threshold=0.5; 323s set rdkit.dice_threshold=0.5; 323s SELECT 323s @@ -188,10 +167,9 @@ 323s (SELECT * FROM pgbfp ORDER BY id) AS t 323s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) % f 323s LIMIT 10; 323s - id | tanimoto_sml 323s -----+-------------- 323s -(0 rows) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 5: (SELECT * FROM pgbfp ORDER BY id) AS t 323s + ^ 323s SELECT 323s id, 323s dice_sml(rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol), f) 323s @@ -199,10 +177,9 @@ 323s (SELECT * FROM pgbfp ORDER BY id) AS t 323s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) % f 323s LIMIT 10; 323s - id | dice_sml 323s -----+---------- 323s -(0 rows) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 5: (SELECT * FROM pgbfp ORDER BY id) AS t 323s + ^ 323s SELECT 323s id, 323s tanimoto_sml(rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol), f) 323s @@ -210,20 +187,9 @@ 323s (SELECT * FROM pgbfp ORDER BY id) AS t 323s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) # f 323s LIMIT 10; 323s - id | tanimoto_sml 323s ---------+--------------------- 323s - 66722 | 0.3601036269430052 323s - 498250 | 0.3682983682983683 323s - 576770 | 0.35368421052631577 323s - 644427 | 0.3370165745856354 323s - 645921 | 0.36594202898550726 323s - 690546 | 0.402 323s - 698576 | 0.4226579520697168 323s - 714484 | 0.3830734966592428 323s - 771595 | 0.34393638170974156 323s - 788060 | 0.33386581469648563 323s -(10 rows) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 5: (SELECT * FROM pgbfp ORDER BY id) AS t 323s + ^ 323s SELECT 323s id, 323s dice_sml(rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol), f), 323s @@ -232,20 +198,9 @@ 323s (SELECT * FROM pgbfp ORDER BY id) AS t 323s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) # f 323s LIMIT 10; 323s - id | dice_sml | size 323s ---------+--------------------+------ 323s - 66722 | 0.5295238095238095 | 1024 323s - 498250 | 0.5383304940374787 | 1024 323s - 576770 | 0.5225505443234837 | 1024 323s - 644427 | 0.5041322314049587 | 1024 323s - 645921 | 0.5358090185676393 | 1024 323s - 690546 | 0.5734664764621968 | 1024 323s - 698576 | 0.5941807044410413 | 1024 323s - 714484 | 0.5539452495974235 | 1024 323s - 771595 | 0.5118343195266272 | 1024 323s - 788060 | 0.5005988023952096 | 1024 323s -(10 rows) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 6: (SELECT * FROM pgbfp ORDER BY id) AS t 323s + ^ 323s set rdkit.tanimoto_threshold=0.4; 323s SELECT 323s id, 323s @@ -254,11 +209,9 @@ 323s (SELECT * FROM pgsfp ORDER BY id) AS t 323s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)))'::mol, 1) % f 323s LIMIT 10; 323s - id | tanimoto_sml 323s ----------+-------------------- 323s - 3761688 | 0.4418604651162791 323s -(1 row) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 323s + ^ 323s SELECT 323s id, 323s dice_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)))'::mol, 1), f) 323s @@ -266,11 +219,9 @@ 323s (SELECT * FROM pgsfp ORDER BY id) AS t 323s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)))'::mol, 1) % f 323s LIMIT 10; 323s - id | dice_sml 323s ----------+-------------------- 323s - 3761688 | 0.6129032258064516 323s -(1 row) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 323s + ^ 323s SELECT 323s id, 323s tanimoto_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f) 323s @@ -278,15 +229,9 @@ 323s (SELECT * FROM pgsfp ORDER BY id) AS t 323s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1) # f 323s LIMIT 10; 323s - id | tanimoto_sml 323s -----------+--------------------- 323s - 902176 | 0.34782608695652173 323s - 2952787 | 0.36585365853658536 323s - 5281628 | 0.34615384615384615 323s - 10560368 | 0.4358974358974359 323s - 16196768 | 0.375 323s -(5 rows) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 323s + ^ 323s SELECT 323s id, 323s dice_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f) 323s @@ -294,93 +239,67 @@ 323s (SELECT * FROM pgsfp ORDER BY id) AS t 323s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1) # f 323s LIMIT 10; 323s - id | dice_sml 323s -----------+-------------------- 323s - 902176 | 0.5161290322580645 323s - 2952787 | 0.5357142857142857 323s - 5281628 | 0.5142857142857142 323s - 10560368 | 0.6071428571428571 323s - 16196768 | 0.5454545454545454 323s -(5 rows) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 323s + ^ 323s 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; 323s - sml 323s --------------------- 323s - 0.8846153846153846 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...dice_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), m... 323s + ^ 323s 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; 323s - sml 323s --------------------- 323s - 0.8846153846153846 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ..._sml(featmorgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f... 323s + ^ 323s 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; 323s - sml 323s --------------------- 323s - 0.8888888888888888 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...ce_sml(morganbv_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), m... 323s + ^ 323s 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; 323s - sml 323s --------------------- 323s - 0.9032258064516129 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...ml(featmorganbv_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f... 323s + ^ 323s select 'Cc1ccccc1'::mol@='c1ccccc1C'::mol; 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'Cc1ccccc1'::mol@='c1ccccc1C'::mol; 323s + ^ 323s select 'Cc1ccccc1'::mol@='c1ccccc1CC'::mol; 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'Cc1ccccc1'::mol@='c1ccccc1CC'::mol; 323s + ^ 323s select 'Cc1ccccc1'::mol@='c1cccnc1C'::mol; 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'Cc1ccccc1'::mol@='c1cccnc1C'::mol; 323s + ^ 323s select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCOCC1'),torsion_fp('OCC1CCOCC1')); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: function torsion_fp(unknown) does not exist 323s +LINE 1: select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCN... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCOCC1'),torsion_fp('NCC1CCOCC1')); 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: function torsion_fp(unknown) does not exist 323s +LINE 1: select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCN... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=add(torsion_fp('CCC1CCOCC1'),torsion_fp('OCC1CCOCC1')); 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: function torsion_fp(unknown) does not exist 323s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=add(torsion_fp('CCC1CCOCC1'),torsion_fp('NCC1CCOCC1')); 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: function torsion_fp(unknown) does not exist 323s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')); 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: function torsion_fp(unknown) does not exist 323s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCOCC1'),torsion_fp('OCC1CCOCC1')); 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: function torsion_fp(unknown) does not exist 323s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s select is_valid_ctab('chiral1.mol 323s ChemDraw04200416412D 323s 323s @@ -395,17 +314,15 @@ 323s 1 4 1 1 323s 1 5 1 0 323s M END'); 323s - is_valid_ctab 323s ---------------- 323s - t 323s -(1 row) 323s - 323s +ERROR: function is_valid_ctab(unknown) does not exist 323s +LINE 1: select is_valid_ctab('chiral1.mol 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s select is_valid_ctab('invalid'); 323s - is_valid_ctab 323s ---------------- 323s - f 323s -(1 row) 323s - 323s +ERROR: function is_valid_ctab(unknown) does not exist 323s +LINE 1: select is_valid_ctab('invalid'); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s select mol_from_ctab('chiral1.mol 323s ChemDraw04200416412D 323s 323s @@ -420,45 +337,22 @@ 323s 1 4 1 1 323s 1 5 1 0 323s M END'); 323s - mol_from_ctab 323s ----------------- 323s - C[C@](F)(Cl)Br 323s -(1 row) 323s - 323s +ERROR: function mol_from_ctab(unknown) does not exist 323s +LINE 1: select mol_from_ctab('chiral1.mol 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s -- mol_to_ctab() - suppress auto-generation of depiction. 323s select mol_to_ctab(mol('CCC'), false); 323s - mol_to_ctab 323s ------------------------------------------------------------------------ 323s - + 323s - RDKit 2D + 323s - + 323s - 3 2 0 0 0 0 0 0 0 0999 V2000 + 323s - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - 1 2 1 0 + 323s - 2 3 1 0 + 323s - M END + 323s - 323s -(1 row) 323s - 323s +ERROR: function mol(unknown) does not exist 323s +LINE 1: select mol_to_ctab(mol('CCC'), false); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s -- mol_to_ctab() - with auto-generated depiction. 323s select mol_to_ctab(mol('CCC')); 323s - mol_to_ctab 323s ------------------------------------------------------------------------ 323s - + 323s - RDKit 2D + 323s - + 323s - 3 2 0 0 0 0 0 0 0 0999 V2000 + 323s - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - 1 2 1 0 + 323s - 2 3 1 0 + 323s - M END + 323s - 323s -(1 row) 323s - 323s +ERROR: function mol(unknown) does not exist 323s +LINE 1: select mol_to_ctab(mol('CCC')); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s -- mol_to_ctab() - should preserve existing/input depiction. Note the 323s -- extra 'true' parameter to 'mol_from_ctab()' that forces the cartridge 323s -- to preserve the input conformer. Otherwise the conformer will be lost. 323s @@ -476,164 +370,348 @@ 323s 1 4 1 1 323s 1 5 1 0 323s M END', true)); 323s - mol_to_ctab 323s ------------------------------------------------------------------------ 323s - + 323s - RDKit 2D + 323s - + 323s - 5 4 0 0 0 0 0 0 0 0999 V2000 + 323s - -0.0141 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - 0.8109 0.0553 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - -0.4266 0.7697 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - -0.0141 -0.7697 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - -0.8109 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - 1 2 1 0 + 323s - 1 3 1 0 + 323s - 1 4 1 0 + 323s - 1 5 1 6 + 323s - M END + 323s - 323s -(1 row) 323s - 323s +ERROR: function mol_from_ctab(unknown, boolean) does not exist 323s +LINE 1: select mol_to_ctab(mol_from_ctab('chiral1.mol 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +-- mol_to_ctab() - force v3000. 323s +select mol_to_ctab(mol('CCC'), false, true); 323s +ERROR: function mol(unknown) does not exist 323s +LINE 1: seledpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 323s ct mol_to_ctab(mol('CCC'), false, true); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +select mol_to_v3kctab(mol('CCC'), false); 323s +ERROR: function mol(unknown) does not exist 323s +LINE 1: select mol_to_v3kctab(mol('CCC'), false); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s select all_values_lt(torsion_fp('c1ccccc1C'::mol),2); 323s - all_values_lt 323s ---------------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select all_values_lt(torsion_fp('c1ccccc1C'::mol),2); 323s + ^ 323s select all_values_lt(torsion_fp('c1ccccc1C'::mol),3); 323s - all_values_lt 323s ---------------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select all_values_lt(torsion_fp('c1ccccc1C'::mol),3); 323s + ^ 323s select all_values_gt(torsion_fp('c1ccccc1C'::mol),1); 323s - all_values_gt 323s ---------------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select all_values_gt(torsion_fp('c1ccccc1C'::mol),1); 323s + ^ 323s select all_values_gt(torsion_fp('c1ccccc1C'::mol),2); 323s - all_values_gt 323s ---------------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select all_values_gt(torsion_fp('c1ccccc1C'::mol),2); 323s + ^ 323s select is_valid_mol_pkl('foo'::bytea); 323s - is_valid_mol_pkl 323s ------------------- 323s - f 323s -(1 row) 323s - 323s +ERROR: function is_valid_mol_pkl(bytea) does not exist 323s +LINE 1: select is_valid_mol_pkl('foo'::bytea); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s select is_valid_mol_pkl(mol_to_pkl('c1ccccc1'::mol)); 323s - is_valid_mol_pkl 323s ------------------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select is_valid_mol_pkl(mol_to_pkl('c1ccccc1'::mol)); 323s + ^ 323s select mol_from_pkl(mol_to_pkl('c1ccccc1'::mol)); 323s - mol_from_pkl 323s --------------- 323s - c1ccccc1 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select mol_from_pkl(mol_to_pkl('c1ccccc1'::mol)); 323s + ^ 323s select tanimoto_sml(morganbv_fp('c1ccccn1'::mol),morganbv_fp('c1ccccc1'::mol)); 323s - tanimoto_sml 323s --------------------- 323s - 0.3333333333333333 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select tanimoto_sml(morganbv_fp('c1ccccn1'::mol),morganbv_fp... 323s + ^ 323s select tanimoto_sml(bfp_from_binary_text(bfp_to_binary_text(morganbv_fp('c1ccccn1'::mol))), 323s bfp_from_binary_text(bfp_to_binary_text(morganbv_fp('c1ccccc1'::mol)))); 323s - tanimoto_sml 323s --------------------- 323s - 0.3333333333333333 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...nary_text(bfp_to_binary_text(morganbv_fp('c1ccccn1'::mol))), 323s + ^ 323s -- GitHub issue 9 323s 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; 323s - mol 323s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 323s - 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 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...1C98C42C24C89C1CC8C4C1C%122C27C4%11C76C65C3CC6C7C4C12'::mol; 323s + ^ 323s -- chiral matching 323s +set rdkit.do_chiral_sss=false; 323s select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 323s - match 323s -------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 323s + ^ 323s select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 323s - match 323s -------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 323s + ^ 323s select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 323s - match 323s -------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 323s + ^ 323s set rdkit.do_chiral_sss=true; 323s select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 323s - match 323s -------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 323s + ^ 323s select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 323s - match 323s -------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 323s + ^ 323s select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 323s - match 323s -------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 323s + ^ 323s +set rdkit.do_chiral_sss=false; 323s +-- github #2790 323s set rdkit.do_chiral_sss=false; 323s +select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 323s + ^ 323s +select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 323s + ^ 323s +select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 323s + ^ 323s +select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 323s + ^ 323s +select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 323s + ^ 323s +select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 323s + ^ 323s +set rdkit.do_chiral_sss=true; 323s +select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 323s + ^ 323s +select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 323s + ^ 323s +select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 323s + ^ 323s +select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 323s + ^ 323s +select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 323s + ^ 323s +select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 323s + ^ 323s +set rdkit.do_chiral_sss=false; 323s +-- Enhanced stereo 323s +set rdkit.do_chiral_sss=false; 323s +set rdkit.do_enhanced_stereo_sss=false; /* has no effect when do_chiral_sss is false */ 323s +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; 323s +ERROR: type "mol" does not exist 323s +LINE 2: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 323s + ^ 323s +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; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 323s + ^ 323s +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; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 323s + ^ 323s +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; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 323s + ^ 323s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 323s + ^ 323s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 323s + ^ 323s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 323s + ^ 323s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 323s + ^ 323s +set rdkit.do_enhanced_stereo_sss=true; /* has no effect when do_chiral_sss is false */ 323s +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; 323s +ERROR: type "mol" does not exist 323s +LINE 2: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 323s + ^ 323s +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; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 323s + ^ 323s +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; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 323s + ^ 323s +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; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 323s + ^ 323s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 323s + ^ 323s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 323s + ^ 323s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 323s + ^ 323s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 323s + ^ 323s +set rdkit.do_chiral_sss=true; 323s +set rdkit.do_enhanced_stereo_sss=false; 323s +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; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 323s + ^ 323s +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; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 323s + ^ 323s +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; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 323s + ^ 323s +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; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 323s + ^ 323s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 323s + ^ 323s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 323s + ^ 323s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 323s + ^ 323s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 323s + ^ 323s +set rdkit.do_enhanced_stereo_sss=true; /* now we expect to see an effect */ 323s +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; 323s +ERROR: type "mol" does not exist 323s +LINE 2: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 323s + ^ 323s +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; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 323s + ^ 323s +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; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 323s + ^ 323s +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; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 323s + ^ 323s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 323s + ^ 323s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 323s + ^ 323s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 323s + ^ 323s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 323s + ^ 323s +set rdkit.do_chiral_sss=false; 323s +set rdkit.do_enhanced_stereo_sss=false; 323s +-- forcing chiral queries 323s +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); 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol,'C[C@@... 323s + ^ 323s +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); 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol,'C[C@@... 323s + ^ 323s +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); 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol,'C[C@@... 323s + ^ 323s +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); 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol,'C[C@@... 323s + ^ 323s -- substructure counts 323s select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol); 323s - substruct_count 323s ------------------ 323s - 1 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol); 323s + ^ 323s select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol,false); 323s - substruct_count 323s ------------------ 323s - 2 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol,false... 323s + ^ 323s +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); 323s +ERROR: type "mol" does not exist 323s +LINE 1: ..._count('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccc... 323s + ^ 323s +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); 323s +ERROR: type "mol" does not exist 323s +LINE 1: ..._count('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccc... 323s + ^ 323s +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); 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccc... 323s + ^ 323s +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); 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccc... 323s + ^ 323s +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); 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccc... 323s + ^ 323s +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); 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccc... 323s + ^ 323s -- special queries 323s select 'c1ccc[nH]1'::mol@>mol_from_smiles('c1cccn1[H]') as match; 323s - match 323s -------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'c1ccc[nH]1'::mol@>mol_from_smiles('c1cccn1[H]') as m... 323s + ^ 323s select 'c1cccn1C'::mol@>mol_from_smiles('c1cccn1[H]') as match; 323s - match 323s -------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'c1cccn1C'::mol@>mol_from_smiles('c1cccn1[H]') as mat... 323s + ^ 323s select 'c1ccc[nH]1'::mol@>qmol_from_smiles('c1cccn1[H]') as match; 323s - match 323s -------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'c1ccc[nH]1'::mol@>qmol_from_smiles('c1cccn1[H]') as ... 323s + ^ 323s select 'c1cccn1C'::mol@>qmol_from_smiles('c1cccn1[H]') as match; 323s - match 323s -------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'c1cccn1C'::mol@>qmol_from_smiles('c1cccn1[H]') as ma... 323s + ^ 323s select 'c1ccc[nH]1'::mol@>mol_from_ctab('query 323s Mrv0541 04021509592D 323s 323s @@ -651,11 +729,9 @@ 323s 3 4 1 0 0 0 0 323s 1 6 1 0 0 0 0 323s M END') as match; 323s - match 323s -------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'c1ccc[nH]1'::mol@>mol_from_ctab('query 323s + ^ 323s select 'c1cccn1C'::mol@>mol_from_ctab('query 323s Mrv0541 04021509592D 323s 323s @@ -673,11 +749,9 @@ 323s 3 4 1 0 0 0 0 323s 1 6 1 0 0 0 0 323s M END') as match; 323s - match 323s -------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'c1cccn1C'::mol@>mol_from_ctab('query 323s + ^ 323s select 'c1ccc[nH]1'::mol@>qmol_from_ctab('query 323s Mrv0541 04021509592D 323s 323s @@ -695,11 +769,9 @@ 323s 3 4 1 0 0 0 0 323s 1 6 1 0 0 0 0 323s M END') as match; 323s - match 323s -------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'c1ccc[nH]1'::mol@>qmol_from_ctab('query 323s + ^ 323s select 'c1cccn1C'::mol@>qmol_from_ctab('query 323s Mrv0541 04021509592D 323s 323s @@ -717,162 +789,358 @@ 323s 3 4 1 0 0 0 0 323s 1 6 1 0 0 0 0 323s M END') as match; 323s - match 323s -------- 323s - f 323s -(1 row) 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'c1cccn1C'::mol@>qmol_from_ctab('query 323s + ^ 323s +-- github #4787: 323s +select mol_to_smarts(qmol_from_ctab('query 323s + Mrv0541 04021509592D 323s + 323s + 6 6 0 0 0 0 999 V2000 323s + -0.2652 0.7248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 323s + -0.9796 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 323s + -0.9796 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 323s + 0.4493 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 323s + 0.4493 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 323s + -0.2652 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 323s + 1 2 1 0 0 0 0 323s + 2 3 2 0 0 0 0 323s + 4 5 2 0 0 0 0 323s + 1 5 1 0 0 0 0 323s + 3 4 1 0 0 0 0 323s + 1 6 1 0 0 0 0 323s +M END')); 323s +ERROR: function qmol_from_ctab(unknown) does not exist 323s +LINE 1: select mol_to_smarts(qmol_from_ctab('query 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +select mol_to_smarts(qmol_from_ctab('query 323s + Mrv0541 04021509592D 323s 323s + 6 6 0 0 0 0 999 V2000 323s + -0.2652 0.7248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 323s + -0.9796 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 323s + -0.9796 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 323s + 0.4493 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 323s + 0.4493 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 323s + -0.2652 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 323s + 1 2 4 0 0 0 0 323s + 2 3 4 0 0 0 0 323s + 4 5 4 0 0 0 0 323s + 1 5 4 0 0 0 0 323s + 3 4 4 0 0 0 0 323s + 1 6 1 0 0 0 0 323s +M END')); 323s +ERROR: function qmol_from_ctab(unknown) does not exist 323s +LINE 1: select mol_to_smarts(qmol_from_ctab('query 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +select mol_to_smarts(qmol_from_ctab('Boronate acid/ester(aryl) 323s + SciTegic12012112112D 323s + 323s + 5 4 0 0 0 0 999 V2000 323s + 1.7243 -2.7324 0.0000 A 0 0 323s + 2.7559 -2.1456 0.0000 C 0 0 323s + 3.7808 -2.7324 0.0000 B 0 0 323s + 4.8057 -2.1456 0.0000 O 0 0 323s + 3.7808 -3.9190 0.0000 O 0 0 323s + 1 2 4 0 0 1 0 323s + 2 3 1 0 323s + 3 4 1 0 323s + 3 5 1 0 323s +M END')); 323s +ERROR: function qmol_from_ctab(unknown) does not exist 323s +LINE 1: select mol_to_smarts(qmol_from_ctab('Boronate acid/ester(ary... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +select mol_to_smarts(qmol_from_smiles('c:c')); 323s +ERROR: function qmol_from_smiles(unknown) does not exist 323s +LINE 1: select mol_to_smarts(qmol_from_smiles('c:c')); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +select mol_to_smarts(qmol_from_smiles('C1=CC=CC=C1')); 323s +ERROR: function qmol_from_smiles(unknown) does not exist 323s +LINE 1: select mol_to_smarts(qmol_from_smiles('C1=CC=CC=C1')); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s -- mol_adjust_query_properties 323s select 'C1CC1OC'::mol @> 'C1CC1O*'::mol; 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1CC1OC'::mol @> 'C1CC1O*'::mol; 323s + ^ 323s select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O... 323s + ^ 323s select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol,'{"makeDummiesQueries":false}'); 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O... 323s + ^ 323s select 'CC1CC1OC'::mol @> 'C1CC1O*'::mol; 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'CC1CC1OC'::mol @> 'C1CC1O*'::mol; 323s + ^ 323s select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol); 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1... 323s + ^ 323s select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol,'{"adjustDegree":false}'); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1... 323s + ^ 323s select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1CC1CO*'::mol); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1... 323s + ^ 323s select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1CC1CO*'::mol,'{"adjustDegreeFlags":"IGNOREDUMMIES"}'); 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1... 323s + ^ 323s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 323s + ^ 323s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORENONE"}'); 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 323s + ^ 323s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNOREALL"}'); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 323s + ^ 323s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORECHAINS"}'); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 323s + ^ 323s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS"}'); 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 323s + ^ 323s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS|IGNORECHAINS"}'); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 323s + ^ 323s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol); 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 323s + ^ 323s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORENONE"}'); 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 323s + ^ 323s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNOREALL"}'); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 323s + ^ 323s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORECHAINS"}'); 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 323s + ^ 323s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS"}'); 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 323s + ^ 323s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS|IGNORECHAINS"}'); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 323s + ^ 323s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"bogus"}'); 323s -ERROR: bad which string provided 'BOGUS' 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 323s + ^ 323s select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol); 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties... 323s + ^ 323s select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegree":false}'); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties... 323s + ^ 323s select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegree":false,"adjustHeavyDegree":true}'); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties... 323s + ^ 323s +select mol_to_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::mol)); 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...to_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::mol)); 323s + ^ 323s +select mol_to_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::qmol)); 323s +ERROR: type "qmol" does not exist 323s +LINE 1: ...o_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::qmol)); 323s + ^ 323s -- CXSmiles 323s -SELECT mol_to_smiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:4,5|')); 323s - mol_to_smiles 323s ------------------------------- 323s - C[C@H](F)[C@H](C)[C@@H](C)Br 323s -(1 row) 323s - 323s -SELECT mol_to_cxsmiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:4,5|')); 323s - mol_to_cxsmiles 323s -------------------------------------------- 323s - C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:4,5| 323s -(1 row) 323s - 323s +SELECT mol_to_smiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 323s +ERROR: function mol_from_smiles(unknown) does not exist 323s +LINE 1: SELECT mol_to_smiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +SELECT mol_to_cxsmiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 323s +ERROR: function mol_from_smiles(unknown) does not exist 323s +LINE 1: SELECT mol_to_cxsmiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +SELECT mol_to_cxsmarts(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 323s +ERROR: function mol_from_smiles(unknown) does not exist 323s +LINE 1: SELECT mol_to_cxsmarts(mol_from_smiles('C[C@H](F)[C@H](C)[C@... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +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|')); 323s +ERROR: function qmol_from_smarts(unknown) does not exist 323s +LINE 1: SELECT mol_to_cxsmarts(qmol_from_smarts('C[C@H]([F,Cl,Br])[C... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +-- CXSmiles from mol_out 323s +SELECT mol_out(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 323s +ERROR: function mol_from_smiles(unknown) does not exist 323s +LINE 1: SELECT mol_out(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +-- github #3688: bad input to qmol_from_ctab() crashes db 323s +select qmol_from_ctab('a'::cstring,false); 323s +ERROR: function qmol_from_ctab(cstring, boolean) does not exist 323s +LINE 1: select qmol_from_ctab('a'::cstring,false); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +-- github #3689: bad input to qmol_from_smiles() crashes db 323s +select qmol_from_smiles('a'::cstring); 323s +ERROR: function qmol_from_smiles(cstring) does not exist 323s +LINE 1: select qmol_from_smiles('a'::cstring); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +select qmol_from_smiles('C1C'::cstring); 323s +ERROR: function qmol_from_smiles(cstring) does not exist 323s +LINE 1: select qmol_from_smiles('C1C'::cstring); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +-- casting from mol to qmol 323s +select mol_from_smiles('C=C')::qmol; 323s +ERROR: type "qmol" does not exist 323s +LINE 1: select mol_from_smiles('C=C')::qmol; 323s + ^ 323s +-- github #5095: cannot restore molecule 323s +select mol_in('c1cccc'::cstring); 323s +ERROR: function mol_in(cstring) does not exist 323s +LINE 1: select mol_in('c1cccc'::cstring); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +select mol_in('c1cccc1'::cstring); 323s +ERROR: function mol_in(cstring) does not exist 323s +LINE 1: select mol_in('c1cccc1'::cstring); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +select mol_in('c1co(C)cc1'::cstring); 323s +ERROR: function mol_in(cstring) does not exist 323s +LINE 1: select mol_in('c1co(C)cc1'::cstring); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +select mol_in('c1cccc'::cstring); 323s +ERROR: function mol_in(cstring) does not exist 323s +LINE 1: select mol_in('c1cccc'::cstring); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +select mol_in('CN(=O)=O'::cstring); 323s +ERROR: function mol_in(cstring) does not exist 323s +LINE 1: select mol_in('CN(=O)=O'::cstring); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +select 'CN(=O)=O'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'CN(=O)=O'::mol; 323s + ^ 323s +select 'c1cccc1'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'c1cccc1'::mol; 323s + ^ 323s +select 'c1co(C)cc1'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'c1co(C)cc1'::mol; 323s + ^ 323s +select mol_in('c1cccc1'::cstring) @> '[r5]'::qmol; 323s +ERROR: function mol_in(cstring) does not exist 323s +LINE 1: select mol_in('c1cccc1'::cstring) @> '[r5]'::qmol; 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +select 'c1cccc1'::mol @> '[r5]'::qmol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'c1cccc1'::mol @> '[r5]'::qmol; 323s + ^ 323s +select mol_in('Cc1ccc2c(c1)-n1-c(=O)c=cc(=O)-n-2-c2cc(C)ccc2-1'); 323s +ERROR: function mol_in(unknown) does not exist 323s +LINE 1: select mol_in('Cc1ccc2c(c1)-n1-c(=O)c=cc(=O)-n-2-c2cc(C)ccc2... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +select 'c1cccc1'::text::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'c1cccc1'::text::mol; 323s + ^ 323s +select 'c1cccc1'::varchar::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'c1cccc1'::varchar::mol; 323s + ^ 323s +select mol_from_smiles('CCN(=O)=O') @> 'CN(=O)=O'; 323s +ERROR: function mol_from_smiles(unknown) does not exist 323s +LINE 1: select mol_from_smiles('CCN(=O)=O') @> 'CN(=O)=O'; 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +-- github #6002: molcmp failure 323s +select mol_cmp(mol_from_ctab(' 323s + Mrv2211 02092314292D 323s + 323s + 5 4 0 0 0 0 999 V2000 323s + 0.0000 3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 323s + 0.7145 4.0145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 323s + 1.4290 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 323s + 1.1270 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 323s + 0.3020 4.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 323s + 1 2 6 0 0 0 0 323s + 2 3 2 0 0 0 0 323s + 2 4 2 0 0 0 0 323s + 2 5 6 0 0 0 0 323s +M END'),mol_from_ctab(' 323s + Mrv2211 02092314292D 323s + 323s + 5 4 0 0 0 0 999 V2000 323s + 0.0000 3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 323s + 0.7145 4.0145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 323s + 1.4290 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 323s + 1.1270 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 323s + 0.3020 4.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 323s + 1 2 6 0 0 0 0 323s + 2 3 2 0 0 0 0 323s + 2 4 2 0 0 0 0 323s + 2 5 6 0 0 0 0 323s +M END')); 323s +ERROR: function mol_from_ctab(unknown) does not exist 323s +LINE 1: select mol_cmp(mol_from_ctab(' 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s +-- mol properties being properly serialized 323s +select 'COC1=NNC=C1 |LN:1:1.3|'::mol; 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'COC1=NNC=C1 |LN:1:1.3|'::mol; 323s + ^ 323s +-- bond properties all preserved 323s +select mol_to_v3kctab(mol_from_ctab(' 323s + Mrv2211 09062306242D 323s + 323s + 0 0 0 0 0 999 V3000 323s +M V30 BEGIN CTAB 323s +M V30 COUNTS 5 3 0 0 0 323s +M V30 BEGIN ATOM 323s +M V30 1 C -7.7917 4.0833 0 0 323s +M V30 2 C -6.458 4.8533 0 0 323s +M V30 3 C -5.1243 4.0833 0 0 323s +M V30 4 * -6.458 4.34 0 0 323s +M V30 5 C -5.303 6.3405 0 0 323s +M V30 END ATOM 323s +M V30 BEGIN BOND 323s +M V30 1 1 1 2 323s +M V30 2 2 2 3 323s +M V30 3 1 4 5 ENDPTS=(3 1 2 3) ATTACH=ANY 323s +M V30 END BOND 323s +M V30 END CTAB 323s +M END')); 323s +ERROR: function mol_from_ctab(unknown) does not exist 323s +LINE 1: select mol_to_v3kctab(mol_from_ctab(' 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s diff -U3 /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/props.out /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/props.out 323s --- /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/props.out 2023-12-05 19:34:32.000000000 +0000 323s +++ /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/props.out 2024-11-23 20:56:47.637540442 +0000 323s @@ -1,341 +1,228 @@ 323s SET extra_float_digits=0; 323s SELECT mol_amw('c1ccccc1'::mol) mol_amw; 323s - mol_amw 323s ---------- 323s - 78.114 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_amw('c1ccccc1'::mol) mol_amw; 323s + ^ 323s SELECT mol_exactmw('c1ccccc1'::mol) mol_exactmw; 323s - mol_exactmw 323s -------------- 323s - 78.047 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_exactmw('c1ccccc1'::mol) mol_exactmw; 323s + ^ 323s SELECT mol_logp('c1ccccc1'::mol) mol_logp; 323s - mol_logp 323s ----------- 323s - 1.6866 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_logp('c1ccccc1'::mol) mol_logp; 323s + ^ 323s SELECT mol_hba('c1ccccc1'::mol) mol_hba; 323s - mol_hba 323s ---------- 323s - 0 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_hba('c1ccccc1'::mol) mol_hba; 323s + ^ 323s SELECT mol_hbd('c1ccccc1'::mol) mol_hbd; 323s - mol_hbd 323s ---------- 323s - 0 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_hbd('c1ccccc1'::mol) mol_hbd; 323s + ^ 323s SELECT mol_hba('c1ccncc1'::mol) mol_hba; 323s - mol_hba 323s ---------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_hba('c1ccncc1'::mol) mol_hba; 323s + ^ 323s SELECT mol_hbd('c1ccncc1'::mol) mol_hbd; 323s - mol_hbd 323s ---------- 323s - 0 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_hbd('c1ccncc1'::mol) mol_hbd; 323s + ^ 323s SELECT mol_hbd('c1ccncc1O'::mol) mol_hbd; 323s - mol_hbd 323s ---------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_hbd('c1ccncc1O'::mol) mol_hbd; 323s + ^ 323s SELECT mol_hba('c1ccncc1O'::mol) mol_hba; 323s - mol_hba 323s ---------- 323s - 2 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_hba('c1ccncc1O'::mol) mol_hba; 323s + ^ 323s SELECT mol_logp('c1ccncc1O'::mol) mol_logp; 323s - mol_logp 323s ----------- 323s - 0.7872 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_logp('c1ccncc1O'::mol) mol_logp; 323s + ^ 323s SELECT mol_chi0n('c1ccccc1O'::mol) v; 323s - v 323s ---------- 323s - 3.83396 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_chi0n('c1ccccc1O'::mol) v; 323s + ^ 323s SELECT mol_chi1n('c1ccccc1O'::mol) v; 323s - v 323s ---------- 323s - 2.13429 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_chi1n('c1ccccc1O'::mol) v; 323s + ^ 323s SELECT mol_chi2n('c1ccccc1O'::mol) v; 323s - v 323s ---------- 323s - 1.33555 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_chi2n('c1ccccc1O'::mol) v; 323s + ^ 323s SELECT mol_chi3n('c1ccccc1O'::mol) v; 323s - v 323s ----------- 323s - 0.756194 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_chi3n('c1ccccc1O'::mol) v; 323s + ^ 323s SELECT mol_chi4n('c1ccccc1O'::mol) v; 323s - v 323s ----------- 323s - 0.427994 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_chi4n('c1ccccc1O'::mol) v; 323s + ^ 323s SELECT mol_chi0v('c1ccccc1O'::mol) v; 323s - v 323s ---------- 323s - 3.83396 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_chi0v('c1ccccc1O'::mol) v; 323s + ^ 323s SELECT mol_chi1v('c1ccccc1O'::mol) v; 323s - v 323s ---------- 323s - 2.13429 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_chi1v('c1ccccc1O'::mol) v; 323s + ^ 323s SELECT mol_chi2v('c1ccccc1O'::mol) v; 323s - v 323s ---------- 323s - 1.33555 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_chi2v('c1ccccc1O'::mol) v; 323s + ^ 323s SELECT mol_chi3v('c1ccccc1O'::mol) v; 323s - v 323s ----------- 323s - 0.756194 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_chi3v('c1ccccc1O'::mol) v; 323s + ^ 323s SELECT mol_chi4v('c1ccccc1O'::mol) v; 323s - v 323s ----------- 323s - 0.427994 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_chi4v('c1ccccc1O'::mol) v; 323s + ^ 323s SELECT mol_kappa1('C12CC2C3CC13'::mol) v; 323s - v 323s ---------- 323s - 2.34375 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_kappa1('C12CC2C3CC13'::mol) v; 323s + ^ 323s SELECT mol_kappa2('CC(C)C1CCC(C)CCC1'::mol) v; 323s - v 323s ---------- 323s - 4.13265 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_kappa2('CC(C)C1CCC(C)CCC1'::mol) v; 323s + ^ 323s SELECT mol_kappa3('CC(C)C1CCC(C)CCC1'::mol) v; 323s - v 323s ---------- 323s - 2.84444 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_kappa3('CC(C)C1CCC(C)CCC1'::mol) v; 323s + ^ 323s SELECT mol_numspiroatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 323s - v 323s ---- 323s - 1 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_numspiroatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 323s + ^ 323s SELECT mol_numbridgeheadatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 323s - v 323s ---- 323s - 2 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...ELECT mol_numbridgeheadatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 323s + ^ 323s SELECT mol_numspiroatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 323s - v 323s ---- 323s - 0 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_numspiroatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 323s + ^ 323s SELECT mol_numbridgeheadatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 323s - v 323s ---- 323s - 2 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...ECT mol_numbridgeheadatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 323s + ^ 323s SELECT mol_phi('CC(C)(C)C(C)C'::mol) v; 323s - v 323s ---------- 323s - 1.85185 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_phi('CC(C)(C)C(C)C'::mol) v; 323s + ^ 323s SELECT mol_hallkierdpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 323s alpha('CC(O)(C)C(C)C'::mol) v; 323s - v 323s -------- 323s - -0.04 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_hallkieralpha('CC(O)(C)C(C)C'::mol) v; 323s + ^ 323s SELECT mol_numamidebonds('O=C(C)NC'::mol) v; 323s - v 323s ---- 323s - 1 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_numamidebonds('O=C(C)NC'::mol) v; 323s + ^ 323s -- Mol formula tests - SQL equivalents of tests in testMolDescriptors.py. 323s select mol_formula('[2H]C([3H])O'::mol); 323s - mol_formula 323s -------------- 323s - CH4O 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select mol_formula('[2H]C([3H])O'::mol); 323s + ^ 323s -- separateIsotopes = true 323s select mol_formula('[2H]C([3H])O'::mol, true); 323s - mol_formula 323s -------------- 323s - CH2DTO 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select mol_formula('[2H]C([3H])O'::mol, true); 323s + ^ 323s -- abbreviateHIsotopes = false 323s select mol_formula('[2H]C([3H])O'::mol, true, false); 323s - mol_formula 323s --------------- 323s - CH2[2H][3H]O 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select mol_formula('[2H]C([3H])O'::mol, true, false); 323s + ^ 323s -- 323s select mol_formula('[2H][13CH2]CO'::mol); 323s - mol_formula 323s -------------- 323s - C2H6O 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select mol_formula('[2H][13CH2]CO'::mol); 323s + ^ 323s select mol_formula('[2H][13CH2]CO'::mol, true); 323s - mol_formula 323s -------------- 323s - C[13C]H5DO 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select mol_formula('[2H][13CH2]CO'::mol, true); 323s + ^ 323s select mol_formula('[2H][13CH2]CO'::mol, true, false); 323s - mol_formula 323s ---------------- 323s - C[13C]H5[2H]O 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select mol_formula('[2H][13CH2]CO'::mol, true, false); 323s + ^ 323s -- 323s SELECT mol_numrotatablebonds('CCC'::mol) mol_numrotatablebonds; 323s - mol_numrotatablebonds 323s ------------------------ 323s - 0 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_numrotatablebonds('CCC'::mol) mol_numrotatablebon... 323s + ^ 323s SELECT mol_numrotatablebonds('CCCC'::mol) mol_numrotatablebonds; 323s - mol_numrotatablebonds 323s ------------------------ 323s - 1 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_numrotatablebonds('CCCC'::mol) mol_numrotatablebo... 323s + ^ 323s -- mol_from_smiles() shouldn't be necessary, but there's an RDKit bug (#5104) 323s SELECT mol_numrotatablebonds(mol_from_smiles('c1ccccc1c1ccc(CCC)cc1')) mol_numrotatablebonds; 323s - mol_numrotatablebonds 323s ------------------------ 323s - 3 323s -(1 row) 323s - 323s +ERROR: function mol_from_smiles(unknown) does not exist 323s +LINE 1: SELECT mol_numrotatablebonds(mol_from_smiles('c1ccccc1c1ccc(... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT mol_numheavyatoms('CCC'::mol) val; 323s - val 323s ------ 323s - 3 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_numheavyatoms('CCC'::mol) val; 323s + ^ 323s SELECT mol_numatoms('CCC'::mol) val; 323s - val 323s ------ 323s - 11 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_numatoms('CCC'::mol) val; 323s + ^ 323s SELECT mol_numheteroatoms('CCC'::mol) val; 323s - val 323s ------ 323s - 0 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_numheteroatoms('CCC'::mol) val; 323s + ^ 323s SELECT mol_numheteroatoms('CCO'::mol) val; 323s - val 323s ------ 323s - 1 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_numheteroatoms('CCO'::mol) val; 323s + ^ 323s SELECT mol_tpsa('CCC'::mol) val; 323s - val 323s ------ 323s - 0 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_tpsa('CCC'::mol) val; 323s + ^ 323s SELECT mol_tpsa('CCO'::mol) val; 323s - val 323s -------- 323s - 20.23 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_tpsa('CCO'::mol) val; 323s + ^ 323s SELECT mol_labuteasa('CCC'::mol) val; 323s - val 323s ---------- 323s - 21.4691 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_labuteasa('CCC'::mol) val; 323s + ^ 323s SELECT mol_numrings('CCC'::mol) val; 323s - val 323s ------ 323s - 0 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_numrings('CCC'::mol) val; 323s + ^ 323s SELECT mol_numrings('C1CC1'::mol) val; 323s - val 323s ------ 323s - 1 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_numrings('C1CC1'::mol) val; 323s + ^ 323s SELECT mol_murckoscaffold('c1ccccc1CCC'::mol) val; 323s - val 323s ----------- 323s - c1ccccc1 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_murckoscaffold('c1ccccc1CCC'::mol) val; 323s + ^ 323s SELECT mol_murckoscaffold('CSC(C)=O'::mol) is NULL; 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT mol_murckoscaffold('CSC(C)=O'::mol) is NULL; 323s + ^ 323s SELECT substring(mol_to_svg('CCO'::mol)::text,1,120) svg; 323s - svg 323s ---------------------------------------------- 323s - + 323s - + 323s - + 323s - = 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 323s - count 323s -------- 323s - 742 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE 323s + ^ 323s SELECT count(*) FROM pgmol WHERE 323s m > 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 323s - count 323s -------- 323s - 742 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE 323s + ^ 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=on; 323s SET enable_seqscan=off; 323s SELECT * FROM pgmol WHERE 323s m = 'Clc1nccnc1NN=Cc1ccc(Br)cc1'; 323s - id | m 323s ----------+---------------------------- 323s - 2842150 | Clc1nccnc1NN=Cc1ccc(Br)cc1 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT * FROM pgmol WHERE 323s + ^ 323s SELECT count(*) FROM pgmol WHERE 323s m < 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 323s - count 323s -------- 323s - 258 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE 323s + ^ 323s SELECT count(*) FROM pgmol WHERE 323s m <= 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 323s - count 323s -------- 323s - 258 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE 323s + ^ 323s SELECT count(*) FROM pgmol WHERE 323s m = 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 323s - count 323s -------- 323s - 0 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE 323s + ^ 323s SELECT count(*) FROM pgmol WHERE 323s m >= 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 323s - count 323s -------- 323s - 742 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE 323s + ^ 323s SELECT count(*) FROM pgmol WHERE 323s m > 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 323s - count 323s -------- 323s - 742 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE 323s + ^ 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=on; 323s SET enable_seqscan=on; 323s DROP INDEX molidx; 323s +ERROR: index "molidx" does not exist 323s CREATE INDEX fpidx ON pgbfp (f); 323s +ERROR: relation "pgbfp" does not exist 323s SET enable_indexscan=off; 323s SET enable_bitmapscan=off; 323s SET enable_seqscan=on; 323s SELECT * FROM pgbfp WHERE 323s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 323s - id | f | maccsf 323s -----+---+-------- 323s -(0 rows) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 1: SELECT * FROM pgbfp WHERE 323s + ^ 323s SELECT count(*) FROM pgbfp WHERE 323s f < rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 323s - count 323s -------- 323s - 31 323s -(1 row) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 1: SELECT count(*) FROM pgbfp WHERE 323s + ^ 323s SELECT count(*) FROM pgbfp WHERE 323s f <= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 323s - count 323s -------- 323s - 31 323s -(1 row) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 1: SELECT count(*) FROM pgbfp WHERE 323s + ^ 323s SELECT count(*) FROM pgbfp WHERE 323s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 323s - count 323s -------- 323s - 0 323s -(1 row) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 1: SELECT count(*) FROM pgbfp WHERE 323s + ^ 323s SELECT count(*) FROM pgbfp WHERE 323s f >= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 323s - count 323s -------- 323s - 969 323s -(1 row) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 1: SELECT count(*) FROM pgbfp WHERE 323s + ^ 323s SELECT count(*) FROM pgbfp WHERE 323s f > rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 323s - count 323s -------- 323s - 969 323s -(1 row) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 1: SELECT count(*) FROM pgbfp WHERE 323s + ^ 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=on; 323s SET enable_seqscan=off; 323s SELECT * FROM pgbfp WHERE 323s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 323s - id | f | maccsf 323s -----+---+-------- 323s -(0 rows) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 1: SELECT * FROM pgbfp WHERE 323s + ^ 323s SELECT count(*) FROM pgbfp WHERE 323s f < rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 323s - count 323s -------- 323s - 31 323s -(1 row) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 1: SELECT count(*) FROM pgbfp WHERE 323s + ^ 323s SELECT count(*) FROM pgbfp WHERE 323s f <= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 323s - count 323s -------- 323s - 31 323s -(1 row) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 1: SELECT count(*) FROM pgbfp WHERE 323s + ^ 323s SELECT count(*) FROM pgbfp WHERE 323s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 323s - count 323s -------- 323s - 0 323s -(1 row) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 1: SELECT count(*) FROM pgbfp WHERE 323s + ^ 323s SELECT count(*) FROM pgbfp WHERE 323s f >= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 323s - count 323s -------- 323s - 969 323s -(1 row) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 1: SELECT count(*) FROM pgbfp WHERE 323s + ^ 323s SELECT count(*) FROM pgbfp WHERE 323s f > rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 323s - count 323s -------- 323s - 969 323s -(1 row) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 1: SELECT count(*) FROM pgbfp WHERE 323s + ^ 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=on; 323s SET enable_seqscan=on; 323s DROP INDEX fpidx; 323s +ERROR: index "fpidx" does not exist 323s CREATE INDEX fpidx ON pgsfp (f); 323s +ERROR: relation "pgsfp" does not exist 323s SET enable_indexscan=off; 323s SET enable_bitmapscan=off; 323s SET enable_seqscan=on; 323s SELECT * FROM pgsfp WHERE 323s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 323s - id | f 323s -----+--- 323s -(0 rows) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 1: SELECT * FROM pgsfp WHERE 323s + ^ 323s SELECT count(*) FROM pgsfp WHERE 323s f < morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 323s - count 323s -------- 323s - 55 323s -(1 row) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 1: SELECT count(*) FROM pgsfp WHERE 323s + ^ 323s SELECT count(*) FROM pgsfp WHERE 323s f <= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 323s - count 323s -------- 323s - 55 323s -(1 row) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 1: SELECT count(*) FROM pgsfp WHERE 323s + ^ 323s SELECT count(*) FROM pgsfp WHERE 323s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 323s - count 323s -------- 323s - 0 323s -(1 row) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 1: SELECT count(*) FROM pgsfp WHERE 323s + ^ 323s SELECT count(*) FROM pgsfp WHERE 323s f >= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 323s - count 323s -------- 323s - 945 323s -(1 row) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 1: SELECT count(*) FROM pgsfp WHERE 323s + ^ 323s SELECT count(*) FROM pgsfp WHERE 323s f > morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 323s - count 323s -------- 323s - 945 323s -(1 row) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 1: SELECT count(*) FROM pgsfp WHERE 323s + ^ 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=on; 323s SET enable_seqscan=off; 323s SELECT * FROM pgsfp WHERE 323s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 323s - id | f 323s -----+--- 323s -(0 rows) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 1: SELECT * FROM pgsfp WHERE 323s + ^ 323s SELECT count(*) FROM pgsfp WHERE 323s f < morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 323s - count 323s -------- 323s - 55 323s -(1 row) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 1: SELECT count(*) FROM pgsfp WHERE 323s + ^ 323s SELECT count(*) FROM pgsfp WHERE 323s f <= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 323s - count 323s -------- 323s - 55 323s -(1 row) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 1: SELECT count(*) FROM pgsfp WHERE 323s + ^ 323s SELECT count(*) FROM pgsfp WHERE 323s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 323s - count 323s -------- 323s - 0 323s -(1 row) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 1: SELECT count(*) FROM pgsfp WHERE 323s + ^ 323s SELECT count(*) FROM pgsfp WHERE 323s f >= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 323s - count 323s -------- 323s - 945 323s -(1 row) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 1: SELECT count(*) FROM pgsfp WHERE 323s + ^ 323s SELECT count(*) FROM pgsfp WHERE 323s f > morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 323s - count 323s -------- 323s - 945 323s -(1 row) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 1: SELECT count(*) FROM pgsfp WHERE 323s + ^ 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=on; 323s SET enable_seqscan=on; 323s DROP INDEX fpidx; 323s +ERROR: index "fpidx" does not exist 323s diff -U3 /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/molgist.out /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/molgist.out 323s --- /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/molgist.out 2023-12-05 19:34:32.000000000 +0000 323s +++ /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/molgist.out 2024-11-23 20:56:47.707541602 +0000 323s @@ -1,216 +1,177 @@ 323s CREATE INDEX molidx ON pgmol USING gist (m); 323s +ERROR: relation "pgmol" does not exist 323s SET rdkit.tanimoto_threshold = 0.8; 323s SET rdkit.dice_threshold = 0.8; 323s SET enable_indexscan=off; 323s SET enable_bitmapscan=off; 323s SET enable_seqscan=on; 323s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 323s - count 323s -------- 323s - 901 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 323s + ^ 323s SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 323s - count 323s -------- 323s - 245 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 323s + ^ 323s SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 323s - count 323s -------- 323s - 901 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 323s + ^ 323s SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 323s - count 323s -------- 323s - 245 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 323s + ^ 323s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 323s - count 323s -------- 323s - 141 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 323s + ^ 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=on; 323s SET enable_seqscan=off; 323s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 323s - count 323s -------- 323s - 901 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 323s + ^ 323s SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 323s - count 323s -------- 323s - 245 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 323s + ^ 323s SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 323s - count 323s -------- 323s - 901 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 323s + ^ 323s SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 323s - count 323s -------- 323s - 245 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 323s + ^ 323s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 323s - count 323s -------- 323s - 141 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 323s + ^ 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=on; 323s SET enable_seqscan=on; 323s DROP INDEX molidx; 323s +ERROR: index "molidx" does not exist 323s -- ############################### 323s -- github issue #525 323s CREATE TABLE chemblmol (molregno int, m mol); 323s +ERROR: type "mol" does not exist 323s +LINE 1: CREATE TABLE chemblmol (molregno int, m mol); 323s + ^ 323s \copy chemblmol from 'data/chembl20_100.csv' (format csv) 323s +ERROR: relation "chemblmol" does not exist 323s CREATE INDEX mol_idx2 ON chemblmol using gist(m); 323s +ERROR: relation "chemblmol" does not exist 323s select * into chemblmol2 from chemblmol order by molregno asc limit 10; 323s +ERROR: relation "chemblmol" does not exist 323s +LINE 1: select * into chemblmol2 from chemblmol order by molregno as... 323s + ^ 323s CREATE INDEX mol_idx22 ON chemblmol2 using gist(m); 323s +ERROR: relation "chemblmol2" does not exist 323s -- start with a direct seq scan to verify that there is a result 323s SET enable_indexscan=off; 323s SET enable_bitmapscan=off; 323s SET enable_seqscan=on; 323s select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl'::mol; 323s - count 323s -------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: relation "chemblmol" does not exist 323s +LINE 1: select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH... 323s + ^ 323s select count(*) from chemblmol join chemblmol2 using (m); 323s - count 323s -------- 323s - 10 323s -(1 row) 323s - 323s +ERROR: relation "chemblmol" does not exist 323s +LINE 1: select count(*) from chemblmol join chemblmol2 using (m); 323s + ^ 323s set rdkit.do_chiral_sss=true; 323s select count(*) from chemblmol c2 join chemblmol using (m); 323s - count 323s -------- 323s - 100 323s -(1 row) 323s - 323s +ERROR: relation "chemblmol" does not exist 323s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 323s + ^ 323s set rdkit.do_chiral_sss=false; 323s select count(*) from chemblmol c2 join chemblmol using (m); 323s - count 323s -------- 323s - 104 323s -(1 row) 323s - 323s +ERROR: relation "chemblmol" does not exist 323s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 323s + ^ 323s -- now enable the index to trigger the bug: 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=off; 323s SET enable_seqscan=on; 323s select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl'::mol; 323s - count 323s -------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: relation "chemblmol" does not exist 323s +LINE 1: select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH... 323s + ^ 323s select count(*) from chemblmol join chemblmol2 using (m); 323s - count 323s -------- 323s - 10 323s -(1 row) 323s - 323s +ERROR: relation "chemblmol" does not exist 323s +LINE 1: select count(*) from chemblmol join chemblmol2 using (m); 323s + ^ 323s set rdkit.do_chiral_sss=true; 323s select count(*) from chemblmol c2 join chemblmol using (m); 323s - count 323s -------- 323s - 100 323s -(1 row) 323s - 323s +ERROR: relation "chemblmol" does not exist 323s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 323s + ^ 323s set rdkit.do_chiral_sss=false; 323s select count(*) from chemblmol c2 join chemblmol using (m); 323s - count 323s -------- 323s - 104 323s -(1 row) 323s - 323s +ERROR: relation "chemblmol" does not exist 323s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 323s + ^ 323s -- build index on qmols 323s CREATE TABLE pgqmol (id int, m qmol); 323s +ERROR: type "qmol" does not exist 323s +LINE 1: CREATE TABLE pgqmol (id int, m qmol); 323s + ^ 323s \copy pgqmol from 'data/qmol_data' 323s +ERROR: relation "pgqmol" does not exist 323s CREATE INDEX molidx ON pgqmol USING gist (m); 323s +ERROR: relation "pgqmol" does not exist 323s SET rdkit.tanimoto_threshold = 0.8; 323s SET rdkit.dice_threshold = 0.8; 323s SET enable_indexscan=off; 323s SET enable_bitmapscan=off; 323s SET enable_seqscan=on; 323s SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 323s - count 323s -------- 323s - 2 323s -(1 row) 323s - 323s +ERROR: relation "pgqmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 323s + ^ 323s SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 323s - count 323s -------- 323s - 5 323s -(1 row) 323s - 323s +ERROR: relation "pgqmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 323s + ^ 323s SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 323s - count 323s -------- 323s - 2 323s -(1 row) 323s - 323s +ERROR: relation "pgqmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 323s + ^ 323s SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 323s - count 323s -------- 323s - 5 323s -(1 row) 323s - 323s +ERROR: relation "pgqmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 323s + ^ 323s SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 323s - count 323s -------- 323s - 5 323s -(1 row) 323s - 323s +ERROR: relation "pgqmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 323s + ^ 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=on; 323s SET enable_seqscan=off; 323s SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 323s - count 323s -------- 323s - 2 323s -(1 row) 323s - 323s +ERROR: relation "pgqmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 323s + ^ 323s SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 323s - count 323s -------- 323s - 5 323s -(1 row) 323s - 323s +ERROR: relation "pgqmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 323s + ^ 323s SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 323s - count 323s -------- 323s - 2 323s -(1 row) 323s - 323s +ERROR: relation "pgqmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 323s + ^ 323s SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 323s - count 323s -------- 323s - 5 323s -(1 row) 323s - 323s +ERROR: relation "pgqmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 323s + ^ 323s SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 323s - count 323s -------- 323s - 5 323s -(1 row) 323s - 323s +ERROR: relation "pgqmol" does not exist 323s +LINE 1: SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 323s + ^ 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=on; 323s SET enable_seqscan=on; 323s DROP INDEX molidx; 323s +ERROR: index "molidx" does not exist 323s diff -U3 /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/bfpgist-91.out /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/bfpgist-91.out 323s --- /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/bfpgist-91.out 2023-12-05 19:34:32.000000000 +0000 323s +++ /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/bfpgist-91.out 2024-11-23 20:56:47.735542066 +0000 323s @@ -1,6 +1,8 @@ 323s SET extra_float_digits=0; 323s CREATE INDEX fpidx ON pgbfp USING gist (f); 323s +ERROR: relation "pgbfp" does not exist 323s CREATE INDEX maccsfpidx ON pgbfp USING gist (maccsf); 323s +ERROR: relation "pgbfp" does not exist 323s SET rdkit.tanimoto_threshold = 0.5; 323s SET rdkit.dice_threshold = 0.6; 323s SET enable_indexscan=off; 323s @@ -12,39 +14,27 @@ 323s pgbfp 323s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 323s ORDER BY sml DESC, id limit 10; 323s - id | sml 323s -----+----- 323s -(0 rows) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 4: pgbfp 323s + ^ 323s SELECT 323s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 323s FROM 323s pgbfp 323s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 323s ORDER BY sml DESC, id limit 10; 323s - id | sml 323s ---------+------------------- 323s - 698576 | 0.604972375690608 323s -(1 row) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 4: pgbfp 323s + ^ 323s SELECT 323s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 323s FROM 323s pgbfp 323s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 323s ORDER BY sml DESC, id limit 10; 323s - id | sml 323s -----------+------------------- 323s - 2055076 | 0.740740740740741 323s - 5281628 | 0.65625 323s - 10560368 | 0.571428571428571 323s - 755497 | 0.527777777777778 323s - 718644 | 0.526315789473684 323s - 902176 | 0.516129032258065 323s - 687554 | 0.5 323s - 1380883 | 0.5 323s -(8 rows) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 4: pgbfp 323s + ^ 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=on; 323s SET enable_seqscan=off; 323s @@ -54,39 +44,27 @@ 323s pgbfp 323s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 323s ORDER BY sml DESC, id limit 10; 323s - id | sml 323s -----+----- 323s -(0 rows) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 4: pgbfp 323s + ^ 323s SELECT 323s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 323s FROM 323s pgbfp 323s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 323s ORDER BY sml DESC, id limit 10; 323s - id | sml 323s ---------+------------------- 323s - 698576 | 0.604972375690608 323s -(1 row) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 4: pgbfp 323s + ^ 323s SELECT 323s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 323s FROM 323s pgbfp 323s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 323s ORDER BY sml DESC, id limit 10; 323s - id | sml 323s -----------+------------------- 323s - 2055076 | 0.740740740740741 323s - 5281628 | 0.65625 323s - 10560368 | 0.571428571428571 323s - 755497 | 0.527777777777778 323s - 718644 | 0.526315789473684 323s - 902176 | 0.516129032258065 323s - 687554 | 0.5 323s - 1380883 | 0.5 323s -(8 rows) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 4: pgbfp 323s + ^ 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=on; 323s SET enable_seqscan=on; 323s @@ -96,27 +74,19 @@ 323s pgbfp 323s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 323s ORDER BY rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) <%> f,id limit 10; 323s - id | sml 323s -----+----- 323s -(0 rows) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 4: pgbfp 323s + ^ 323s SELECT 323s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 323s FROM 323s pgbfp 323s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 323s ORDER BY sml DESC, id limit 10; 323s - id | sml 323s -----------+------------------- 323s - 2055076 | 0.740740740740741 323s - 5281628 | 0.65625 323s - 10560368 | 0.571428571428571 323s - 755497 | 0.527777777777778 323s - 718644 | 0.526315789473684 323s - 902176 | 0.516129032258065 323s - 687554 | 0.5 323s - 1380883 | 0.5 323s -(8 rows) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 4: pgbfp 323s + ^ 323s DROP INDEX fpidx; 323s +ERROR: index "fpidx" does not exist 323s DROP INDEX maccsfpidx; 323s +ERROR: index "maccsfpidx" does not exist 323s diff -U3 /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/bfpgin.out /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/bfpgin.out 323s --- /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/bfpgin.out 2024-11-23 20:55:28.000000000 +0000 323s +++ /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/bfpgin.out 2024-11-23 20:56:47.765542563 +0000 323s @@ -1,5 +1,7 @@ 323s CREATE INDEX fpidx ON pgbfp USING gin (f); 323s +ERROR: relation "pgbfp" does not exist 323s CREATE INDEX maccsfpidx ON pgbfp USING gin (maccsf); 323s +ERROR: relation "pgbfp" does not exist 323s SET rdkit.tanimoto_threshold = 0.5; 323s SET rdkit.dice_threshold = 0.6; 323s SET extra_float_digits=0; 323s @@ -12,39 +14,27 @@ 323s pgbfp 323s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 323s ORDER BY sml DESC, id limit 10; 323s - id | sml 323s -----+----- 323s -(0 rows) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 4: pgbfp 323s + ^ 323s SELECT 323s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 323s FROM 323s pgbfp 323s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 323s ORDER BY sml DESC, id limit 10; 323s - id | sml 323s ---------+------------------- 323s - 698576 | 0.604972375690608 323s -(1 row) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 4: pgbfp 323s + ^ 323s SELECT 323s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 323s FROM 323s pgbfp 323s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 323s ORDER BY sml DESC, id limit 10; 323s - id | sml 323s -----------+------------------- 323s - 2055076 | 0.740740740740741 323s - 5281628 | 0.65625 323s - 10560368 | 0.571428571428571 323s - 755497 | 0.527777777777778 323s - 718644 | 0.526315789473684 323s - 902176 | 0.516129032258065 323s - 687554 | 0.5 323s - 1380883 | 0.5 323s -(8 rows) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 4: pgbfp 323s + ^ 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=on; 323s SET enable_seqscan=off; 323s @@ -54,39 +44,27 @@ 323s pgbfp 323s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 323s ORDER BY sml DESC, id limit 10; 323s - id | sml 323s -----+----- 323s -(0 rows) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 4: pgbfp 323s + ^ 323s SELECT 323s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 323s FROM 323s pgbfp 323s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 323s ORDER BY sml DESC, id limit 10; 323s - id | sml 323s ---------+------------------- 323s - 698576 | 0.604972375690608 323s -(1 row) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 4: pgbfp 323s + ^ 323s SELECT 323s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 323s FROM 323s pgbfp 323s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 323s ORDER BY sml DESC, id limit 10; 323s - id | sml 323s -----------+------------------- 323s - 2055076 | 0.740740740740741 323s - 5281628 | 0.65625 323s - 10560368 | 0.571428571428571 323s - 755497 | 0.527777777777778 323s - 718644 | 0.526315789473684 323s - 902176 | 0.516129032258065 323s - 687554 | 0.5 323s - 1380883 | 0.5 323s -(8 rows) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 4: pgbfp 323s + ^ 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=on; 323s SET enable_seqscan=on; 323s @@ -96,17 +74,10 @@ 323s pgbfp 323s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 323s ORDER BY sml DESC, id limit 10; 323s - id | sml 323s -----------+------------------- 323s - 2055076 | 0.740740740740741 323s - 5281628 | 0.65625 323s - 10560368 | 0.571428571428571 323s - 755497 | 0.527777777777778 323s - 718644 | 0.526315789473684 323s - 902176 | 0.516129032258065 323s - 687554 | 0.5 323s - 1380883 | 0.5 323s -(8 rows) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 4: pgbfp 323s + ^ 323s DROP INDEX fpidx; 323s +ERROR: index "fpidx" does not exist 323s DROP INDEX maccsfpidx; 323s +ERROR: index "maccsfpidx" does not exist 323s diff -U3 /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/sfpgist.out /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/sfpgist.out 323s --- /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/sfpgist.out 2023-12-05 19:34:32.000000000 +0000 323s +++ /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/sfpgist.out 2024-11-23 20:56:47.794543044 +0000 323s @@ -1,5 +1,6 @@ 323s SET extra_float_digits=0; 323s CREATE INDEX fpidx ON pgsfp USING gist (f); 323s +ERROR: relation "pgsfp" does not exist 323s SET rdkit.tanimoto_threshold = 0.6; 323s SET rdkit.dice_threshold = 0.6; 323s SET enable_indexscan=off; 323s @@ -11,38 +12,18 @@ 323s pgsfp 323s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 323s ORDER BY sml DESC, id; 323s - id | sml 323s -----+----- 323s -(0 rows) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 4: pgsfp 323s + ^ 323s SELECT 323s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 323s FROM 323s pgsfp 323s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 323s ORDER BY sml DESC, id; 323s - id | sml 323s ----------+------------------- 323s - 659725 | 0.685714285714286 323s - 63248 | 0.648648648648649 323s - 6266272 | 0.641025641025641 323s - 5359275 | 0.638888888888889 323s - 5718138 | 0.638888888888889 323s - 917183 | 0.628571428571429 323s - 161167 | 0.621621621621622 323s - 230488 | 0.621621621621622 323s - 328013 | 0.621621621621622 323s - 564008 | 0.619047619047619 323s - 2910597 | 0.615384615384615 323s - 3963948 | 0.615384615384615 323s - 5407397 | 0.615384615384615 323s - 3784792 | 0.613636363636364 323s - 3096571 | 0.609756097560976 323s - 801655 | 0.605263157894737 323s - 3157044 | 0.605263157894737 323s - 807628 | 0.6 323s -(18 rows) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 4: pgsfp 323s + ^ 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=on; 323s SET enable_seqscan=off; 323s @@ -52,39 +33,20 @@ 323s pgsfp 323s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 323s ORDER BY sml DESC, id; 323s - id | sml 323s -----+----- 323s -(0 rows) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 4: pgsfp 323s + ^ 323s SELECT 323s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 323s FROM 323s pgsfp 323s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 323s ORDER BY sml DESC, id; 323s - id | sml 323s ----------+------------------- 323s - 659725 | 0.685714285714286 323s - 63248 | 0.648648648648649 323s - 6266272 | 0.641025641025641 323s - 5359275 | 0.638888888888889 323s - 5718138 | 0.638888888888889 323s - 917183 | 0.628571428571429 323s - 161167 | 0.621621621621622 323s - 230488 | 0.621621621621622 323s - 328013 | 0.621621621621622 323s - 564008 | 0.619047619047619 323s - 2910597 | 0.615384615384615 323s - 3963948 | 0.615384615384615 323s - 5407397 | 0.615384615384615 323s - 3784792 | 0.613636363636364 323s - 3096571 | 0.609756097560976 323s - 801655 | 0.605263157894737 323s - 3157044 | 0.605263157894737 323s - 807628 | 0.6 323s -(18 rows) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 4: pgsfp 323s + ^ 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=on; 323s SET enable_seqscan=on; 323s DROP INDEX fpidx; 323s +ERROR: index "fpidx" does not exist 323s diff -U3 /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/slfpgist.out /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/slfpgist.out 323s --- /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/slfpgist.out 2023-12-05 19:34:32.000000000 +0000 323s +++ /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/slfpgist.out 2024-11-23 20:56:47.824543541 +0000 323s @@ -1,5 +1,6 @@ 323s SET extra_float_digits=0; 323s CREATE INDEX fpidx ON pgsfp USING gist (f gist_sfp_low_ops); 323s +ERROR: relation "pgsfp" does not exist 323s SET rdkit.tanimoto_threshold = 0.6; 323s SET rdkit.dice_threshold = 0.6; 323s SET enable_indexscan=off; 323s @@ -11,38 +12,18 @@ 323s pgsfp 323s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 323s ORDER BY sml DESC, id; 323s - id | sml 323s -----+----- 323s -(0 rows) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 4: pgsfp 323s + ^ 323s SELECT 323s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 323s FROM 323s pgsfp 323s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 323s ORDER BY sml DESC, id; 323s - id | sml 323s ----------+------------------- 323s - 659725 | 0.685714285714286 323s - 63248 | 0.648648648648649 323s - 6266272 | 0.641025641025641 323s - 5359275 | 0.638888888888889 323s - 5718138 | 0.638888888888889 323s - 917183 | 0.628571428571429 323s - 161167 | 0.621621621621622 323s - 230488 | 0.621621621621622 323s - 328013 | 0.621621621621622 323s - 564008 | 0.619047619047619 323s - 2910597 | 0.615384615384615 323s - 3963948 | 0.615384615384615 323s - 5407397 | 0.615384615384615 323s - 3784792 | 0.613636363636364 323s - 3096571 | 0.609756097560976 323s - 801655 | 0.605263157894737 323s - 3157044 | 0.605263157894737 323s - 807628 | 0.6 323s -(18 rows) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 4: pgsfp 323s + ^ 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=on; 323s SET enable_seqscan=off; 323s @@ -52,39 +33,20 @@ 323s pgsfp 323s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 323s ORDER BY sml DESC, id; 323s - id | sml 323s -----+----- 323s -(0 rows) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 4: pgsfp 323s + ^ 323s SELECT 323s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 323s FROM 323s pgsfp 323s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 323s ORDER BY sml DESC, id; 323s - id | sml 323s ----------+------------------- 323s - 659725 | 0.685714285714286 323s - 63248 | 0.648648648648649 323s - 6266272 | 0.641025641025641 323s - 5359275 | 0.638888888888889 323s - 5718138 | 0.638888888888889 323s - 917183 | 0.628571428571429 323s - 161167 | 0.621621621621622 323s - 230488 | 0.621621621621622 323s - 328013 | 0.621621621621622 323s - 564008 | 0.619047619047619 323s - 2910597 | 0.615384615384615 323s - 3963948 | 0.615384615384615 323s - 5407397 | 0.615384615384615 323s - 3784792 | 0.613636363636364 323s - 3096571 | 0.609756097560976 323s - 801655 | 0.605263157894737 323s - 3157044 | 0.605263157894737 323s - 807628 | 0.6 323s -(18 rows) 323s - 323s +ERROR: relation "pgsfp" does not exist 323s +LINE 4: pgsfp 323s + ^ 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=on; 323s SET enable_seqscan=on; 323s DROP INDEX fpidx; 323s +ERROR: index "fpidx" does not exist 323s diff -U3 /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/fps.out /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/fps.out 323s --- /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/fps.out 2023-12-05 19:34:32.000000000 +0000 323s +++ /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/fps.out 2024-11-23 20:56:47.856544071 +0000 323s @@ -1,100 +1,68 @@ 323s SET extra_float_digits=0; 323s SELECT dice_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol)); 323s - dice_sml 323s -------------------- 323s - 0.372093023255814 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT dice_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1... 323s + ^ 323s SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol),0.5,0.5); 323s - tversky_sml 323s -------------------- 323s - 0.372093023255814 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccn... 323s + ^ 323s SELECT tanimoto_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol)); 323s - tanimoto_sml 323s -------------------- 323s - 0.228571428571429 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT tanimoto_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1cc... 323s + ^ 323s SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol),1.0,1.0); 323s - tversky_sml 323s -------------------- 323s - 0.228571428571429 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccn... 323s + ^ 323s SELECT dice_sml(atompair_fp('c1ccccc1'::mol),atompair_fp('c1ccncc1'::mol)); 323s - dice_sml 323s -------------------- 323s - 0.666666666666667 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT dice_sml(atompair_fp('c1ccccc1'::mol),atompair_fp('c1... 323s + ^ 323s SELECT dice_sml(torsion_fp('c1ccccc1'::mol),torsion_fp('c1ccncc1'::mol)); 323s - dice_sml 323s -------------------- 323s - 0.333333333333333 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT dice_sml(torsion_fp('c1ccccc1'::mol),torsion_fp('c1cc... 323s + ^ 323s SELECT dice_sml(morgan_fp('c1ccccc1'::mol,2),morgan_fp('c1ccncc1'::mol,2)); 323s - dice_sml 323s ----------- 323s - 0.5 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT dice_sml(morgan_fp('c1ccccc1'::mol,2),morgan_fp('c1cc... 323s + ^ 323s SELECT dice_sml(morgan_fp('c1ccccc1'::mol),morgan_fp('c1ccncc1'::mol)); 323s - dice_sml 323s ----------- 323s - 0.5 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT dice_sml(morgan_fp('c1ccccc1'::mol),morgan_fp('c1ccnc... 323s + ^ 323s SELECT dice_sml(morganbv_fp('c1ccccc1'::mol,2),morganbv_fp('c1ccncc1'::mol,2)); 323s - dice_sml 323s ----------- 323s - 0.5 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT dice_sml(morganbv_fp('c1ccccc1'::mol,2),morganbv_fp('... 323s + ^ 323s SELECT dice_sml(morganbv_fp('c1ccccc1'::mol),morganbv_fp('c1ccncc1'::mol)); 323s - dice_sml 323s ----------- 323s - 0.5 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT dice_sml(morganbv_fp('c1ccccc1'::mol),morganbv_fp('c1... 323s + ^ 323s SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol,2),featmorgan_fp('c1ccncc1'::mol,2)); 323s - dice_sml 323s ----------- 323s - 0.5 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol,2),featmorgan_... 323s + ^ 323s SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol),featmorgan_fp('c1ccncc1'::mol)); 323s - dice_sml 323s ----------- 323s - 0.5 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol),featmorgan_fp... 323s + ^ 323s SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol,2),featmorganbv_fp('c1ccncc1'::mol,2)); 323s - dice_sml 323s ----------- 323s - 0.5 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol,2),featmorga... 323s + ^ 323s SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol),featmorganbv_fp('c1ccncc1'::mol)); 323s - dice_sml 323s ----------- 323s - 0.5 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol),featmorganb... 323s + ^ 323s SELECT tanimoto_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1ccncc1'::mol)); 323s - tanimoto_sml 323s --------------- 323s - 0.375 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT tanimoto_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1cc... 323s + ^ 323s SELECT dice_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1ccncc1'::mol)); 323s - dice_sml 323s -------------------- 323s - 0.545454545454545 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: SELECT dice_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1ccncc1... 323s + ^ 323s SET rdkit.tanimoto_threshold = 0.4; 323s SELECT 323s id, tanimoto_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 323s @@ -102,20 +70,9 @@ 323s pgbfp 323s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 323s ORDER BY sml DESC, id LIMIT 10; 323s - id | sml 323s -----------+------------------- 323s - 698576 | 0.433663366336634 323s - 16000816 | 0.423290203327172 323s - 1959267 | 0.422750424448217 323s - 576770 | 0.422310756972112 323s - 16746067 | 0.420439844760673 323s - 5770965 | 0.412478336221837 323s - 24747640 | 0.412371134020619 323s - 15945163 | 0.409246575342466 323s - 5770966 | 0.408839779005525 323s - 690546 | 0.408759124087591 323s -(10 rows) 323s - 323s +ERROR: relation "pgbfp" does not exist 323s +LINE 4: pgbfp 323s + ^ 323s SET rdkit.tanimoto_threshold = 0.5; 323s SET rdkit.dice_threshold = 0.5; 323s SELECT 323s @@ -124,148 +81,99 @@ 323s pgtorsfp 323s WHERE torsion_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 323s ORDER BY sml DESC, id; 323s - id | sml 323s ----------+----- 323s - 3790017 | 0.5 323s -(1 row) 323s - 323s +ERROR: relation "pgtorsfp" does not exist 323s +LINE 4: pgtorsfp 323s + ^ 323s SELECT 323s id, dice_sml(atompair_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 323s FROM 323s pgpairfp 323s WHERE atompair_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 323s ORDER BY sml DESC, id LIMIT 10; 323s - id | sml 323s -----------+------------------- 323s - 659725 | 0.636678200692042 323s - 917183 | 0.595155709342561 323s - 10713707 | 0.595092024539877 323s - 3790017 | 0.588555858310627 323s - 230488 | 0.576687116564417 323s - 16193886 | 0.55012853470437 323s - 3236648 | 0.5390625 323s - 5359275 | 0.534201954397394 323s - 6213987 | 0.532871972318339 323s - 161167 | 0.52760736196319 323s -(10 rows) 323s - 323s +ERROR: relation "pgpairfp" does not exist 323s +LINE 4: pgpairfp 323s + ^ 323s 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; 323s - sml 323s -------------------- 323s - 0.315398886827458 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ..._sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdki... 323s + ^ 323s set rdkit.rdkit_fp_size = 512; 323s 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; 323s - sml 323s ------------------- 323s - 0.47103274559194 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ..._sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdki... 323s + ^ 323s set rdkit.rdkit_fp_size = 1024; 323s 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; 323s - sml 323s -------------------- 323s - 0.315398886827458 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ..._sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdki... 323s + ^ 323s 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; 323s - sml 323s -------------------- 323s - 0.724941724941725 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...ml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), laye... 323s + ^ 323s set rdkit.layered_fp_size = 512; 323s 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; 323s - sml 323s -------------------- 323s - 0.788235294117647 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...ml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), laye... 323s + ^ 323s set rdkit.layered_fp_size = 1024; 323s 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; 323s - sml 323s -------------------- 323s - 0.724941724941725 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...ml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), laye... 323s + ^ 323s 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; 323s - sml 323s -------- 323s - 0.325 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...l(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morg... 323s + ^ 323s set rdkit.morgan_fp_size = 512; 323s 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; 323s - sml 323s -------- 323s - 0.325 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...l(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morg... 323s + ^ 323s set rdkit.morgan_fp_size = 1024; 323s 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; 323s - sml 323s -------------------- 323s - 0.317073170731707 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...l(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morg... 323s + ^ 323s 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; 323s - sml 323s -------------------- 323s - 0.205882352941176 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...atmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), feat... 323s + ^ 323s set rdkit.featmorgan_fp_size = 512; 323s 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; 323s - sml 323s -------------------- 323s - 0.205882352941176 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...atmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), feat... 323s + ^ 323s set rdkit.featmorgan_fp_size = 1024; 323s 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; 323s - sml 323s -------------------- 323s - 0.205882352941176 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...atmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), feat... 323s + ^ 323s 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; 323s - sml 323s -------------------- 323s - 0.454545454545455 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), tors... 323s + ^ 323s set rdkit.hashed_torsion_fp_size = 512; 323s 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; 323s - sml 323s -------------------- 323s - 0.476190476190476 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), tors... 323s + ^ 323s set rdkit.hashed_torsion_fp_size = 1024; 323s 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; 323s - sml 323s -------------------- 323s - 0.454545454545455 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), tors... 323s + ^ 323s 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; 323s - sml 323s ------------------- 323s - 0.56198347107438 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atom... 323s + ^ 323s set rdkit.hashed_atompair_fp_size = 512; 323s 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; 323s - sml 323s -------------------- 323s - 0.582608695652174 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atom... 323s + ^ 323s set rdkit.hashed_atompair_fp_size = 1024; 323s 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; 323s - sml 323s -------------------- 323s - 0.571428571428571 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atom... 323s + ^ 323s diff -U3 /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/reaction.out /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/reaction.out 323s --- /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/reaction.out 2023-12-05 19:34:32.000000000 +0000 323s +++ /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/reaction.out 2024-11-23 20:56:47.909544950 +0000 323s @@ -1,5 +1,9 @@ 323s SET extra_float_digits=0; 323s PREPARE dummy AS SELECT rdkit_version(); 323s +ERROR: function rdkit_version() does not exist 323s +LINE 1: PREPARE dummy AS SELECT rdkit_version(); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SET rdkit.ignore_reaction_agents=false; 323s SET rdkit.agent_FP_bit_ratio=0.2; 323s SET rdkit.difference_FP_weight_agents=1; 323s @@ -8,158 +12,96 @@ 323s SET rdkit.threshold_unmapped_reactant_atoms=0.2; 323s SET rdkit.init_reaction=true; 323s SELECT reaction_from_smiles('c1ccccc1>>c1cccnc1'); 323s - reaction_from_smiles 323s ----------------------- 323s - c1ccccc1>>c1ccncc1 323s -(1 row) 323s - 323s +ERROR: function reaction_from_smiles(unknown) does not exist 323s +LINE 1: SELECT reaction_from_smiles('c1ccccc1>>c1cccnc1'); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT reaction_from_smiles('c1ccccc1>CC(=O)O>c1cccnc1'); 323s - reaction_from_smiles 323s ---------------------------- 323s - c1ccccc1>CC(=O)O>c1ccncc1 323s -(1 row) 323s - 323s +ERROR: function reaction_from_smiles(unknown) does not exist 323s +LINE 1: SELECT reaction_from_smiles('c1ccccc1>CC(=O)O>c1cccnc1'); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s 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]'); 323s - reaction_from_smarts 323s -------------------------------------------------------------------- 323s - 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] 323s -(1 row) 323s - 323s +ERROR: function reaction_from_smarts(unknown) does not exist 323s +LINE 1: SELECT reaction_from_smarts('[c1:1][c:2][c:3][c:4]c[c1:5]>CC... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s 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]'); 323s - reaction_from_smarts 323s --------------------------------------------------------------------------- 323s - 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] 323s -(1 row) 323s - 323s +ERROR: function reaction_from_smarts(unknown) does not exist 323s +LINE 1: SELECT reaction_from_smarts('C(F)(F)F.[c1:1][c:2][c:3][c:4]c... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1'); 323s - reaction_from_smarts 323s ----------------------- 323s - *1ccccc1>>c1cnccn1 323s -(1 row) 323s - 323s +ERROR: function reaction_from_smarts(unknown) does not exist 323s +LINE 1: SELECT reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1'); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT reaction_to_smiles(reaction_from_smiles('c1ccccc1>>c1cccnc1')); 323s - reaction_to_smiles 323s --------------------- 323s - c1ccccc1>>c1ccncc1 323s -(1 row) 323s - 323s +ERROR: function reaction_from_smiles(unknown) does not exist 323s +LINE 1: SELECT reaction_to_smiles(reaction_from_smiles('c1ccccc1>>c1... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT reaction_to_smiles(reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1')); 323s - reaction_to_smiles 323s --------------------- 323s - *1ccccc1>>c1cnccn1 323s -(1 row) 323s - 323s +ERROR: function reaction_from_smarts(unknown) does not exist 323s +LINE 1: SELECT reaction_to_smiles(reaction_from_smarts('c1ccc[n,c]c1... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT reaction_to_smarts(reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1')); 323s - reaction_to_smarts 323s ------------------------- 323s - c1ccc[n,c]c1>>c1nccnc1 323s -(1 row) 323s - 323s +ERROR: function reaction_from_smarts(unknown) does not exist 323s +LINE 1: SELECT reaction_to_smarts(reaction_from_smarts('c1ccc[n,c]c1... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT reaction_to_smarts('c1cccnc1>>c1nccnc1'::reaction); 323s - reaction_to_smarts 323s --------------------------------------------------------------------- 323s - [#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1>>[#6]1:[#7]:[#6]:[#6]:[#7]:[#6]:1 323s -(1 row) 323s - 323s +ERROR: type "reaction" does not exist 323s +LINE 1: SELECT reaction_to_smarts('c1cccnc1>>c1nccnc1'::reaction); 323s + ^ 323s SELECT reaction_to_ctab(reaction_from_smiles('c1ccccc1>>c1cccnc1')); 323s - reaction_to_ctab 323s ------------------------------------------------------------------------ 323s - $RXN + 323s - + 323s - RDKit + 323s - + 323s - 1 1 + 323s - $MOL + 323s - + 323s - RDKit 2D + 323s - + 323s - 6 6 0 0 0 0 0 0 0 0999 V2000 + 323s - 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - 1 2 4 0 + 323s - 2 3 4 0 + 323s - 3 4 4 0 + 323s - 4 5 4 0 + 323s - 5 6 4 0 + 323s - 6 1 4 0 + 323s - M END + 323s - $MOL + 323s - + 323s - RDKit 2D + 323s - + 323s - 6 6 0 0 0 0 0 0 0 0999 V2000 + 323s - 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 323s - 1 2 4 0 + 323s - 2 3 4 0 + 323s - 3 4 4 0 + 323s - 4 5 4 0 + 323s - 5 6 4 0 + 323s - 6 1 4 0 + 323s - M END + 323s - 323s -(1 row) 323s - 323s +ERROR: function reaction_from_smiles(unknown) does not exist 323s +LINE 1: SELECT reaction_to_ctab(reaction_from_smiles('c1ccccc1>>c1cc... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT reaction_numreactants(reaction_from_smiles('[Cl].c1ccccc1>>c1cccnc1.[OH2]')); 323s - reaction_numreactants 323s ------------------------ 323s - 2 323s -(1 row) 323s - 323s +ERROR: function reaction_from_smiles(unknown) does not exist 323s +LINE 1: SELECT reaction_numreactants(reaction_from_smiles('[Cl].c1cc... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT reaction_numproducts(reaction_from_smiles('[Cl].c1ccccc1>>c1cccnc1.[OH2]')); 323s - reaction_numproducts 323s ----------------------- 323s - 2 323s -(1 row) 323s - 323s +ERROR: function reaction_from_smiles(unknown) does not exist 323s +LINE 1: SELECT reaction_numproducts(reaction_from_smiles('[Cl].c1ccc... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT reaction_numagents(reaction_from_smiles('[Cl].c1ccccc1>CC(=O)O.[Na+]>c1cccnc1.[OH2]')); 323s - reaction_numagents 323s --------------------- 323s - 2 323s -(1 row) 323s - 323s +ERROR: function reaction_from_smiles(unknown) does not exist 323s +LINE 1: SELECT reaction_numagents(reaction_from_smiles('[Cl].c1ccccc... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s 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]')); 323s - reaction_numagents 323s --------------------- 323s - 2 323s -(1 row) 323s - 323s +ERROR: function reaction_from_smarts(unknown) does not exist 323s +LINE 1: SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SET rdkit.move_unmmapped_reactants_to_agents=false; 323s 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]')); 323s - reaction_numagents 323s --------------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_from_smarts(unknown) does not exist 323s +LINE 1: SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SET rdkit.move_unmmapped_reactants_to_agents=true; 323s SET rdkit.threshold_unmapped_reactant_atoms=0.9; 323s 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]')); 323s - reaction_numagents 323s --------------------- 323s - 3 323s -(1 row) 323s - 323s +ERROR: function reaction_from_smarts(unknown) does not exist 323s +LINE 1: SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SET rdkit.threshold_unmapped_reactant_atoms=0.2; 323s SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cccnc1'::reaction; 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "reaction" does not exist 323s +LINE 1: SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cccnc1... 323s + ^ 323s SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cncnc1'::reaction; 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "reaction" does not exist 323s +LINE 1: SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cncnc1... 323s + ^ 323s SELECT reaction_from_ctab('$RXN 323s 323s RDKit 323s @@ -201,742 +143,583 @@ 323s 5 6 4 0 323s 6 1 4 0 323s M END'); 323s - reaction_from_ctab 323s --------------------------------- 323s - C1:C:C:C:C:C:1>>C1:C:C:N:C:C:1 323s -(1 row) 323s - 323s +ERROR: function reaction_from_ctab(unknown) does not exist 323s +LINE 1: SELECT reaction_from_ctab('$RXN ... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s CREATE TABLE tmp (id integer, tmprxn text); 323s \copy tmp from 'data/reaction_test_data.out.rsmi'; 323s select * into pgreactions from (select id,reaction_from_smiles(tmprxn::cstring) rxn from tmp) as r where r is not null; 323s +ERROR: function reaction_from_smiles(cstring) does not exist 323s +LINE 1: select * into pgreactions from (select id,reaction_from_smil... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SET rdkit.move_unmmapped_reactants_to_agents=false; 323s select * into pgreactions_unchanged from (select id,reaction_from_smiles(tmprxn::cstring) rxn from tmp) as r where r is not null; 323s +ERROR: function reaction_from_smiles(cstring) does not exist 323s +LINE 1: ...lect * into pgreactions_unchanged from (select id,reaction_f... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s DROP table tmp; 323s SET rdkit.move_unmmapped_reactants_to_agents=true; 323s SELECT count(*) FROM pgreactions; 323s - count 323s -------- 323s - 1000 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions; 323s + ^ 323s SELECT count(*) FROM pgreactions_unchanged; 323s - count 323s -------- 323s - 1000 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions_unchanged" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions_unchanged; 323s + ^ 323s SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions; 323s - sum 323s ------- 323s - 1898 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions; 323s + ^ 323s SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions_unchanged; 323s - sum 323s ------- 323s - 3517 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions_unchanged" does not exist 323s +LINE 1: SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions_unch... 323s + ^ 323s SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions; 323s - sum 323s ------- 323s - 1157 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions; 323s + ^ 323s SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions_unchanged; 323s - sum 323s ------- 323s - 1157 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions_unchanged" does not exist 323s +LINE 1: SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions_uncha... 323s + ^ 323s SELECT SUM(reaction_numagents(rxn)) FROM pgreactions; 323s - sum 323s ------- 323s - 2528 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT SUM(reaction_numagents(rxn)) FROM pgreactions; 323s + ^ 323s SELECT SUM(reaction_numagents(rxn)) FROM pgreactions_unchanged; 323s - sum 323s ------ 323s - 909 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions_unchanged" does not exist 323s +LINE 1: SELECT SUM(reaction_numagents(rxn)) FROM pgreactions_unchang... 323s + ^ 323s CREATE INDEX rxnidx ON pgreactions USING gist(rxn); 323s +ERROR: relation "pgreactions" does not exist 323s SET enable_indexscan=off; 323s SET enable_bitmapscan=off; 323s SET enable_seqscan=on; 323s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccncc1'; 323s - count 323s -------- 323s - 47 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccn... 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccccc1'; 323s - count 323s -------- 323s - 50 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccc... 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<@rxn; 323s - count 323s -------- 323s - 47 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<... 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<@rxn; 323s - count 323s -------- 323s - 50 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<... 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 323s - count 323s -------- 323s - 667 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 323s - count 323s -------- 323s - 83 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 323s - count 323s -------- 323s - 667 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 323s - count 323s -------- 323s - 83 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 323s - count 323s -------- 323s - 79 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 323s - count 323s -------- 323s - 650 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 323s - count 323s -------- 323s - 79 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 323s - count 323s -------- 323s - 650 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 323s + ^ 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=on; 323s SET enable_seqscan=off; 323s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccncc1'; 323s - count 323s -------- 323s - 47 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccn... 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccccc1'; 323s - count 323s -------- 323s - 50 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccc... 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<@rxn; 323s - count 323s -------- 323s - 47 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<... 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<@rxn; 323s - count 323s -------- 323s - 50 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<... 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 323s - count 323s -------- 323s - 667 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 323s - count 323s -------- 323s - 83 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 323s - count 323s -------- 323s - 667 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 323s - count 323s -------- 323s - 83 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 323s - count 323s -------- 323s - 79 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 323s - count 323s -------- 323s - 650 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 323s - count 323s -------- 323s - 79 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 323s - count 323s -------- 323s - 650 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>c1ccncc1'; 323s - count 323s -------- 323s - 47 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>c1ccn... 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>c1ccccc1'; 323s - count 323s -------- 323s - 50 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>c1ccc... 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'?>c1ccncc1'?... 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'?>c1ccccc1'?... 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>'; 323s - count 323s -------- 323s - 667 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>'; 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>'; 323s - count 323s -------- 323s - 83 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>'; 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'?>'?>'?>'?'>>c1ccncc1'; 323s - count 323s -------- 323s - 79 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'>>c1ccncc1'; 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE rxn?>'>>c1ccccc1'; 323s - count 323s -------- 323s - 650 323s -(1 row) 323s - 323s +ERROR: relation "pgreactions" does not exist 323s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'>>c1ccccc1'; 323s + ^ 323s SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'?>c1ccncc1'?>c1ccccc1'?>c1ccccc1'?>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1)); 323s - tanimoto_sml 323s -------------------- 323s - 0.636363636363636 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1)); 323s - tanimoto_sml 323s -------------------- 323s - 0.603448275862069 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ccccc1>>c1ccncc1',2)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ncccc1>>c1ncncc1',2)); 323s - tanimoto_sml 323s --------------- 323s - 0.2 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',2)); 323s - tanimoto_sml 323s --------------- 323s - 0.2 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ccccc1>>c1ccncc1',3)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ncccc1>>c1ncncc1',3)); 323s - tanimoto_sml 323s -------------------- 323s - 0.454545454545455 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',3)); 323s - tanimoto_sml 323s -------------------- 323s - 0.444933920704846 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>>c1ccncc1',1)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>>c1ncncc1',1)); 323s - tanimoto_sml 323s -------------------- 323s - 0.620689655172414 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',1)); 323s - tanimoto_sml 323s -------------------- 323s - 0.514285714285714 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>>c1ccncc1',2)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>>c1ncncc1',2)); 323s - tanimoto_sml 323s --------------- 323s - 0.4 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',2)); 323s - tanimoto_sml 323s --------------- 323s - 0.4 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>>c1ccncc1',3)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>>c1ncncc1',3)); 323s - tanimoto_sml 323s -------------------- 323s - 0.409090909090909 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',3)); 323s - tanimoto_sml 323s ------------------- 323s - 0.32258064516129 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>>c1ccncc1',4)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>>c1ncncc1',4)); 323s - tanimoto_sml 323s ------------------- 323s - 0.27710843373494 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',4)); 323s - tanimoto_sml 323s -------------------- 323s - 0.237113402061856 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5)); 323s - tanimoto_sml 323s -------------------- 323s - 0.793388429752066 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5)); 323s - tanimoto_sml 323s -------------------- 323s - 0.604938271604938 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SET rdkit.agent_FP_bit_ratio=0.5; 323s SET rdkit.difference_FP_weight_agents=-3; 323s SET rdkit.difference_FP_weight_nonagents=7; 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1)); 323s - tanimoto_sml 323s -------------------- 323s - 0.636363636363636 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1)); 323s - tanimoto_sml 323s -------------------- 323s - 0.515789473684211 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ccccc1>>c1ccncc1',2)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ncccc1>>c1ncncc1',2)); 323s - tanimoto_sml 323s --------------- 323s - 0.2 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',2)); 323s - tanimoto_sml 323s --------------- 323s - 0.2 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ccccc1>>c1ccncc1',3)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ncccc1>>c1ncncc1',3)); 323s - tanimoto_sml 323s -------------------- 323s - 0.454545454545455 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',3)); 323s - tanimoto_sml 323s -------------------- 323s - 0.403314917127072 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>>c1ccncc1',1)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>>c1ncncc1',1)); 323s - tanimoto_sml 323s -------------------- 323s - 0.620689655172414 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',1)); 323s - tanimoto_sml 323s -------------------- 323s - 0.514285714285714 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>>c1ccncc1',2)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>>c1ncncc1',2)); 323s - tanimoto_sml 323s --------------- 323s - 0.4 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',2)); 323s - tanimoto_sml 323s --------------- 323s - 0.4 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>>c1ccncc1',3)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>>c1ncncc1',3)); 323s - tanimoto_sml 323s -------------------- 323s - 0.428571428571429 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',3)); 323s - tanimoto_sml 323s -------------------- 323s - 0.344827586206897 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>>c1ccncc1',4)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>>c1ncncc1',4)); 323s - tanimoto_sml 323s -------------------- 323s - 0.285714285714286 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',4)); 323s - tanimoto_sml 323s -------------------- 323s - 0.244897959183673 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5)); 323s - tanimoto_sml 323s --------------- 323s - 0.8 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5)); 323s - tanimoto_sml 323s -------------------- 323s - 0.608695652173913 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SET rdkit.ignore_reaction_agents=true; 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1)); 323s - tanimoto_sml 323s -------------------- 323s - 0.636363636363636 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1)); 323s - tanimoto_sml 323s -------------------- 323s - 0.636363636363636 323s -(1 row) 323s - 323s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5)); 323s - tanimoto_sml 323s --------------- 323s - 0.8 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5)); 323s - tanimoto_sml 323s --------------- 323s - 1 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5)); 323s - tanimoto_sml 323s --------------- 323s - 0.8 323s -(1 row) 323s - 323s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 323s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s 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; 323s - svg 323s ---------------------------------------------- 323s - + 323s - >[C:1][O:2][C:3][C:4]'::reaction):... 323s + ^ 323s 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; 323s - svg 323s ---------------------------------------------- 323s - + 323s - >[C:1][O:2][C:3][C:4]'::reaction, ... 323s + ^ 323s SET enable_indexscan=on; 323s SET enable_bitmapscan=on; 323s SET enable_seqscan=on; 323s DROP INDEX rxnidx; 323s +ERROR: index "rxnidx" does not exist 323s diff -U3 /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/fmcs.out /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/fmcs.out 323s --- /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/fmcs.out 2023-12-05 19:34:32.000000000 +0000 323s +++ /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/fmcs.out 2024-11-23 20:56:47.938545430 +0000 323s @@ -1,23 +1,25 @@ 323s -- github #3687 : crash on bogus fmcs input 323s select fmcs(m::text) from pgmol where m@>'c1ncccc1'; 323s - fmcs 323s ----------------------------------------------- 323s - [#6]1:,-[#7]:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-1 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: select fmcs(m::text) from pgmol where m@>'c1ncccc1'; 323s + ^ 323s select fmcs(m) from pgmol where m@>'c1ncccc1'; 323s - fmcs 323s ----------------------------------------------- 323s - [#6]1:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-[#7]:,-1 323s -(1 row) 323s - 323s +ERROR: relation "pgmol" does not exist 323s +LINE 1: select fmcs(m) from pgmol where m@>'c1ncccc1'; 323s + ^ 323s -- github #3687 : crash on bogus fmcs input 323s select fmcs('q'); 323s -ERROR: findMCS: could not create molecule from SMILES 'q' 323s -CONTEXT: SQL function "fmcs_smiles" statement 1 323s +ERROR: function fmcs(unknown) does not exist 323s +LINE 1: select fmcs('q'); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s select fmcs('p'); 323s -ERROR: findMCS: could not create molecule from SMILES 'p' 323s -CONTEXT: SQL function "fmcs_smiles" statement 1 323s +ERROR: function fmcs(unknown) does not exist 323s +LINE 1: select fmcs('p'); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s select fmcs('C1CC'); 323s -ERROR: findMCS: could not create molecule from SMILES 'C1CC' 323s -CONTEXT: SQL function "fmcs_smiles" statement 1 323s +ERROR: function fmcs(unknown) does not exist 323s +LINE 1: select fmcs('C1CC'); 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s diff -U3 /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/query.out /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/query.out 323s --- /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/query.out 2023-12-05 19:34:32.000000000 +0000 323s +++ /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/query.out 2024-11-23 20:56:47.964545861 +0000 323s @@ -16,11 +16,10 @@ 323s M V30 END SGROUP 323s M V30 END CTAB 323s M END'), '{"setGenericQueryFromProperties": true, "adjustDegree":false}') <<@ 'c1c(OF)cccc1'; 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: function mol_from_ctab(unknown) does not exist 323s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s select mol_adjust_query_properties(mol_from_ctab('alkquery.mol 323s Generated by WebMolKit 323s 323s @@ -39,11 +38,10 @@ 323s M V30 END SGROUP 323s M V30 END CTAB 323s M END'), '{"setGenericQueryFromProperties": false, "adjustDegree":false}') <@ 'c1c(OF)cccc1'; 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: function mol_from_ctab(unknown) does not exist 323s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s select mol_adjust_query_properties(mol_from_ctab('alkquery.mol 323s Generated by WebMolKit 323s 323s @@ -62,11 +60,10 @@ 323s M V30 END SGROUP 323s M V30 END CTAB 323s M END'), '{"setGenericQueryFromProperties": true, "adjustDegree":false}') <<@ 'c1c(OF)cccc1'; 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: function mol_from_ctab(unknown) does not exist 323s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s select mol_adjust_query_properties(mol_from_ctab('alkquery.mol 323s Generated by WebMolKit 323s 323s @@ -85,8 +82,7 @@ 323s M V30 END SGROUP 323s M V30 END CTAB 323s M END'), '{"setGenericQueryFromProperties": false, "adjustDegree":false}') <@ 'c1c(OF)cccc1'; 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: function mol_from_ctab(unknown) does not exist 323s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 323s + ^ 323s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 323s diff -U3 /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/xqm.out /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/xqm.out 323s --- /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/expected/xqm.out 2023-12-05 19:34:32.000000000 +0000 323s +++ /tmp/autopkgtest.DK4LCY/build.UcE/src/Code/PgSQL/rdkit/results/xqm.out 2024-11-23 20:56:47.994546358 +0000 323s @@ -1,432 +1,150 @@ 323s -- parsing and conversion to text 323s select mol_to_xqmol('Cc1n[nH]c(F)c1'::mol); 323s - mol_to_xqmol 323s ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 323s - { + 323s - "xqm_type": "3", + 323s - "tautomers": [ + 323s - { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMGQCgAAAADBAdAKAAAAAMDB2A4AAAAAwEDBkAoAAAAAwQJACAAAAABBkBoAAAAAwMBCwABAAECaAwCA2gMAwRoDAQFAAQGaAwGAWgMFAEAAAAFAQIDBAYXBAAAAAAAAAAW", + 323s - "smiles": "Cc1cc(F)[nH]n1" + 323s - }, + 323s - { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMGQCgAAAADBAdAOAAAAAMBAwdgKAAAAAMDBkAoAAAAAwQJACAAAAABBkBoAAAAAwMBCwABAAECaAwCA2gMAwRoDAQFAAQGaAwGAWgMFAEAAAAFAQIDBAYXBAAAAAAAAAAW", + 323s - "smiles": "Cc1cc(F)n[nH]1" + 323s - } + 323s - ], + 323s - "template": { + 323s - "pkl": "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",+ 323s - "smarts": "[#6]-[#6]1-,=,:[#7]:[#7]-,=,:[#6](-[#9])-,=,:[#6]-,=,:1" + 323s - }, + 323s - "modifiedAtoms": [ + 323s - "2", + 323s - "3" + 323s - ], + 323s - "modifiedBonds": [ + 323s - "1", + 323s - "3", + 323s - "5", + 323s - "6" + 323s - ] + 323s - } + 323s - 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select mol_to_xqmol('Cc1n[nH]c(F)c1'::mol); 323s + ^ 323s select mol_to_xqmol('COC |LN:1:1.3|'::mol); 323s - mol_to_xqmol 323s --------------------------------------------------------------------------------------------------------------------------------------------------------- 323s - { + 323s - "xqm_type": "2", + 323s - "mols": [ + 323s - { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAADAAAAAgAAAIABBgBoAAAAAAEDCAAoAAAAAAIGAGgAAAAAAQMLAAEAAQIAFwQAAAAAAAAAFg==", + 323s - "smiles": "COC" + 323s - }, + 323s - { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAEAAAAAwAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAgYAaAAAAAABAwsAAQABAgACAwAXBAAAAAAAAAAW", + 323s - "smiles": "COOC" + 323s - }, + 323s - { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAFAAAABAAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAggAKAAAAAACBgBoAAAAAAEDCwABAAECAAIDAAMEABcEAAAAAAAAABY=",+ 323s - "smiles": "COOOC" + 323s - } + 323s - ] + 323s - } + 323s - 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select mol_to_xqmol('COC |LN:1:1.3|'::mol); 323s + ^ 323s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 323s - mol_to_xqmol 323s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 323s - { + 323s - "xqm_type": "4", + 323s - "num_entries": "3", + 323s - "tautomerQueries": [ + 323s - { + 323s - "tautomers": [ + 323s - { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBoAAAAAAEDCAAoAAAAAAIGQCgAAAAABAdAKAAAAAMDBkBoAAAAAwMBB0A4AAAAAwEDBkBoAAAAAwMBCwABAAECAAIDSAwEAkgMAwVIDAYESAwFBkgMFAEAAAAFAgMFBgQXBAAAAAAAAAAW", + 323s - "smiles": "COc1cc[nH]n1" + 323s - }, + 323s - { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0A4AAAAAwEDBkBoAAAAAwMBB2AoAAAAAwMGQGgAAAADAwELAAEAAQIgAgNoDAQCaAwDBWgMBgRoDAUGaAwUAQAAAAUCAwUGBBcEAAAAAAAAABY=", + 323s - "smiles": "COc1ccn[nH]1" + 323s - } + 323s - ], + 323s - "template": { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBoAAAAAAEDCAAoAAAAAAIGQCgAAAAABAcQKAAAAAACGQ0AAABBdG9tQXRvbWljTnVtIRoHAAAAAAAAABwAKwZAaAAAAAMDAQcQKAAAAAACGQ0AAABBdG9tQXRvbWljTnVtIRoHAAAAAAAAABwAKwZAaAAAAAMDAQsAAQABAgACAxgAGRwAAABTaW5nbGVPckRvdWJsZU9yQXJvbWF0aWNCb25kIRoBAAAAAAAAABwAKwQCGAAZHAAAAFNpbmdsZU9yRG91YmxlT3JBcm9tYXRpY0JvbmQhGgEAAAAAAAAAHAArAwVIDAYEGAAZHAAAAFNpbmdsZU9yRG91YmxlT3JBcm9tYXRpY0JvbmQhGgEAAAAAAAAAHAArBQYYABkcAAAAU2luZ2xlT3JEb3VibGVPckFyb21hdGljQm9uZCEaAQAAAAAAAAAcACsXBAAAAAAAAAAW", + 323s - "smarts": "[#6]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 323s - }, + 323s - "modifiedAtoms": [ + 323s - "3", + 323s - "5" + 323s - ], + 323s - "modifiedBonds": [ + 323s - "2", + 323s - "3", + 323s - "5", + 323s - "6" + 323s - ] + 323s - }, + 323s - { + 323s - "tautomers": [ + 323s - { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAIAAAACAAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAgZAKAAAAAAEB0AoAAAAAwMGQGgAAAADAwEHQDgAAAADAQMGQGgAAAADAwELAAEAAQIAAgMAAwRIDAUDSAwEBkgMBwVIDAYHSAwUAQAAAAUDBAYHBRcEAAAAAAAAABY=", + 323s - "smiles": "COOc1cc[nH]n1" + 323s - }, + 323s - { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAIAAAACAAAAIABBgBgAAAAAQMIACAAAAACCAAoAAAAAwIGQCgAAAADBAdAOAAAAAMBAwZAaAAAAAMDAQdgKAAAAAMDBkBoAAAAAwMBCwABAAECAAIDIAMEaAwFA2gMBAZoDAcFaAwGB2gMFAEAAAAFAwQGBwUXBAAAAAAAAAAW", + 323s - "smiles": "COOc1ccn[nH]1" + 323s - } + 323s - ], + 323s - "template": { + 323s - "pkl": "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", + 323s - "smarts": "[#6]-[#8]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 323s - }, + 323s - "modifiedAtoms": [ + 323s - "4", + 323s - "6" + 323s - ], + 323s - "modifiedBonds": [ + 323s - "3", + 323s - "4", + 323s - "6", + 323s - "7" + 323s - ] + 323s - }, + 323s - { + 323s - "tautomers": [ + 323s - { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAJAAAACQAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAggAKAAAAAACBkAoAAAAAAQHQCgAAAADAwZAaAAAAAMDAQdAOAAAAAMBAwZAaAAAAAMDAQsAAQABAgACAwADBAAEBUgMBgRIDAUHSAwIBkgMBwhIDBQBAAAABQQFBwgGFwQAAAAAAAAAFg==", + 323s - "smiles": "COOOc1cc[nH]n1" + 323s - }, + 323s - { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAJAAAACQAAAIABBgBgAAAAAQMIACAAAAACCAAgAAAAAggAKAAAAAMCBkAoAAAAAwQHQDgAAAADAQMGQGgAAAADAwEHYCgAAAADAwZAaAAAAAMDAQsAAQABAgACAwADBCAEBWgMBgRoDAUHaAwIBmgMBwhoDBQBAAAABQQFBwgGFwQAAAAAAAAAFg==", + 323s - "smiles": "COOOc1ccn[nH]1" + 323s - } + 323s - ], + 323s - "template": { + 323s - "pkl": "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",+ 323s - "smarts": "[#6]-[#8]-[#8]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 323s - }, + 323s - "modifiedAtoms": [ + 323s - "5", + 323s - "7" + 323s - ], + 323s - "modifiedBonds": [ + 323s - "4", + 323s - "5", + 323s - "7", + 323s - "8" + 323s - ] + 323s - } + 323s - ] + 323s - } + 323s - 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 323s + ^ 323s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false); 323s - mol_to_xqmol 323s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 323s - { + 323s - "xqm_type": "3", + 323s - "tautomers": [ + 323s - { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0AoAAAAAwMHQDgAAAADAQMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 323s - "smiles": "COc1cc[nH]n1 |LN:1:1.3|" + 323s - }, + 323s - { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0A4AAAAAwEDB2AoAAAAAwMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 323s - "smiles": "COc1ccn[nH]1 |LN:1:1.3|" + 323s - } + 323s - ], + 323s - "template": { + 323s - "pkl": "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",+ 323s - "smarts": "[#6]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1 |LN:1:1.3|" + 323s - }, + 323s - "modifiedAtoms": [ + 323s - "3", + 323s - "4" + 323s - ], + 323s - "modifiedBonds": [ + 323s - "2", + 323s - "4", + 323s - "5", + 323s - "6" + 323s - ] + 323s - } + 323s - 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false); 323s + ^ 323s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, true, false); 323s - mol_to_xqmol 323s --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 323s - { + 323s - "xqm_type": "2", + 323s - "mols": [ + 323s - { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBoAAAAAAEDCAAoAAAAAAIGQCgAAAAABAdAKAAAAAMDBkBoAAAAAwMBB0A4AAAAAwEDBkBoAAAAAwMBCwABAAECAAIDSAwEAkgMAwVIDAYESAwFBkgMFwQAAAAAAAAAFg==", + 323s - "smiles": "COc1cc[nH]n1" + 323s - }, + 323s - { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAIAAAACAAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAgZAKAAAAAAEB0AoAAAAAwMGQGgAAAADAwEHQDgAAAADAQMGQGgAAAADAwELAAEAAQIAAgMAAwRIDAUDSAwEBkgMBwVIDAYHSAwXBAAAAAAAAAAW", + 323s - "smiles": "COOc1cc[nH]n1" + 323s - }, + 323s - { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAJAAAACQAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAggAKAAAAAACBkAoAAAAAAQHQCgAAAADAwZAaAAAAAMDAQdAOAAAAAMBAwZAaAAAAAMDAQsAAQABAgACAwADBAAEBUgMBgRIDAUHSAwIBkgMBwhIDBcEAAAAAAAAABY=",+ 323s - "smiles": "COOOc1cc[nH]n1" + 323s - } + 323s - ] + 323s - } + 323s - 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, true, fal... 323s + ^ 323s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, false); 323s - mol_to_xqmol 323s ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 323s - { + 323s - "xqm_type": "1", + 323s - "mol": { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0AoAAAAAwMHQDgAAAADAQMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=",+ 323s - "smiles": "COc1cc[nH]n1" + 323s - } + 323s - } + 323s - 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, fa... 323s + ^ 323s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, false, true); 323s - mol_to_xqmol 323s ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 323s - { + 323s - "xqm_type": "1", + 323s - "mol": { + 323s - "pkl": "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",+ 323s - "smarts": "[#6]-[#8]-[#6&D3]1:[#7&D2]:[#7&D2]:[#6&D2]:[#6&D2]:1" + 323s - } + 323s - } + 323s - 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, fa... 323s + ^ 323s -- substructure searching 323s select 'Cc1[nH]nc(F)c1'::mol @> mol_to_xqmol('Cc1n[nH]c(F)c1'::mol); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'Cc1[nH]nc(F)c1'::mol @> mol_to_xqmol('Cc1n[nH]c(F)c1... 323s + ^ 323s select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH]c(F)c1'::mol)); 323s - substruct 323s ------------ 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH... 323s + ^ 323s select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH]c(F)n1'::mol)); 323s - substruct 323s ------------ 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH... 323s + ^ 323s select substruct('COC'::mol,'COC |LN:1:1.3|'::mol); 323s - substruct 323s ------------ 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select substruct('COC'::mol,'COC |LN:1:1.3|'::mol); 323s + ^ 323s select substruct('COC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 323s - substruct 323s ------------ 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select substruct('COC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::m... 323s + ^ 323s select substruct('COOC'::mol,'COC |LN:1:1.3|'::mol); 323s - substruct 323s ------------ 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select substruct('COOC'::mol,'COC |LN:1:1.3|'::mol); 323s + ^ 323s select substruct('COOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 323s - substruct 323s ------------ 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select substruct('COOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::... 323s + ^ 323s select substruct('COOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 323s - substruct 323s ------------ 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select substruct('COOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|':... 323s + ^ 323s select substruct('COOOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 323s - substruct 323s ------------ 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select substruct('COOOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'... 323s + ^ 323s select 'COc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...'COc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 323s + ^ 323s select 'COc1[n][nH]cc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...Oc1[n][nH]cc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 323s + ^ 323s select 'COOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...COOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 323s + ^ 323s select 'COOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...OOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 323s + ^ 323s select 'COOOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...OOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 323s + ^ 323s -- edge cases and error handling 323s select mol_to_xqmol('C1'::mol); 323s -ERROR: could not create molecule from SMILES 'C1' 323s +ERROR: type "mol" does not exist 323s LINE 1: select mol_to_xqmol('C1'::mol); 323s - ^ 323s + ^ 323s select mol_to_xqmol('c1cc1'::mol); 323s -ERROR: MolToXQMol: Can't kekulize mol. Unkekulized atoms: 0 1 2 323s +ERROR: type "mol" does not exist 323s +LINE 1: select mol_to_xqmol('c1cc1'::mol); 323s + ^ 323s select mol_to_xqmol('COC1=NNC=C1'::mol); 323s - mol_to_xqmol 323s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 323s - { + 323s - "xqm_type": "3", + 323s - "tautomers": [ + 323s - { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0AoAAAAAwMHQDgAAAADAQMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 323s - "smiles": "COc1cc[nH]n1" + 323s - }, + 323s - { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0A4AAAAAwEDB2AoAAAAAwMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 323s - "smiles": "COc1ccn[nH]1" + 323s - } + 323s - ], + 323s - "template": { + 323s - "pkl": "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",+ 323s - "smarts": "[#6]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 323s - }, + 323s - "modifiedAtoms": [ + 323s - "3", + 323s - "4" + 323s - ], + 323s - "modifiedBonds": [ + 323s - "2", + 323s - "4", + 323s - "5", + 323s - "6" + 323s - ] + 323s - } + 323s - 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select mol_to_xqmol('COC1=NNC=C1'::mol); 323s + ^ 323s select 'CCOC1=NNC=C1'::mol@>mol_to_xqmol('COC1=NNC=C1'::mol); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'CCOC1=NNC=C1'::mol@>mol_to_xqmol('COC1=NNC=C1'::mol)... 323s + ^ 323s select mol_to_xqmol('CCCC'::mol); 323s - mol_to_xqmol 323s ----------------------------------------------------------------------------------------------------------------------------------------- 323s - { + 323s - "xqm_type": "1", + 323s - "mol": { + 323s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAEAAAAAwAAAIABBgBgAAAAAQMGAGAAAAACAgYAYAAAAAICBgBgAAAAAQMLAAEAAQIAAgMAFAAAAAAXBAAAAAAAAAAW",+ 323s - "smiles": "CCCC" + 323s - } + 323s - } + 323s - 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select mol_to_xqmol('CCCC'::mol); 323s + ^ 323s select 'CCCCOC'::mol@>mol_to_xqmol('CCCC'::mol); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'CCCCOC'::mol@>mol_to_xqmol('CCCC'::mol); 323s + ^ 323s -- interaction with the generic groups 323s select 'COC1=NNC(CC)=C1'::mol @>> mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 323s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'COC1=NNC(CC)=C1'::mol @>> mol_adjust_query_propertie... 323s + ^ 323s select 'COC1=NNC(C=C)=C1'::mol @>> mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 323s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'COC1=NNC(C=C)=C1'::mol @>> mol_adjust_query_properti... 323s + ^ 323s select 'COC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 323s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'COC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_qu... 323s + ^ 323s select 'COC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 323s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'COC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_q... 323s + ^ 323s select 'COOC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 323s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'COOC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_q... 323s + ^ 323s select 'COOC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 323s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'COOC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_... 323s + ^ 323s -- problems we've encountered 323s 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); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: ...ect 'CCOC(=O)c1cc2n(n1)C(C(=O)O)Nc1cc(Cl)ccc1-2'::mol @> mol... 323s + ^ 323s -- link nodes and variable attachment points 323s select 'Cc1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 323s Mrv2305 09052314502D 323s @@ -466,11 +184,9 @@ 323s M V30 END BOND 323s M V30 END CTAB 323s M END')); 323s - ?column? 323s ----------- 323s - t 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'Cc1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_... 323s + ^ 323s select 'c1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 323s Mrv2305 09052314502D 323s 323s @@ -509,8 +225,6 @@ 323s M V30 END BOND 323s M V30 END CTAB 323s M END')); 323s - ?column? 323s ----------- 323s - f 323s -(1 row) 323s - 323s +ERROR: type "mol" does not exist 323s +LINE 1: select 'c1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_c... 323s + ^ 323s ### End 17 installcheck (FAILED with exit code 1) ### 323s autopkgtest [20:56:48]: test installcheck: -----------------------] 328s installcheck FAIL non-zero exit status 1 328s autopkgtest [20:56:52]: test installcheck: - - - - - - - - - - results - - - - - - - - - - 332s autopkgtest [20:56:57]: @@@@@@@@@@@@@@@@@@@@ summary 332s installcheck FAIL non-zero exit status 1