0s autopkgtest [03:54:33]: starting date and time: 2024-11-14 03:54:33+0000 0s autopkgtest [03:54:33]: git checkout: 6f3be7a8 Fix armhf LXD image generation for plucky 0s autopkgtest [03:54:33]: host juju-7f2275-prod-proposed-migration-environment-9; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.h26abwkb/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,src:inchi --apt-upgrade rdkit --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 '--env=ADT_TEST_TRIGGERS=rdkit/202309.3-7 inchi/1.07.1+dfsg-4ubuntu1' -- lxd -r lxd-armhf-10.145.243.85 lxd-armhf-10.145.243.85:autopkgtest/ubuntu/plucky/armhf 52s autopkgtest [03:55:25]: testbed dpkg architecture: armhf 54s autopkgtest [03:55:27]: testbed apt version: 2.9.8 54s autopkgtest [03:55:27]: @@@@@@@@@@@@@@@@@@@@ test bed setup 62s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [73.9 kB] 63s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [101 kB] 63s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [15.4 kB] 63s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [991 kB] 63s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [7016 B] 63s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf Packages [104 kB] 63s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/universe armhf Packages [688 kB] 63s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse armhf Packages [5040 B] 63s Fetched 1986 kB in 1s (2157 kB/s) 63s Reading package lists... 81s tee: /proc/self/fd/2: Permission denied 98s Hit:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease 98s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 98s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 98s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 100s Reading package lists... 100s Reading package lists... 100s Building dependency tree... 100s Reading state information... 101s Calculating upgrade... 101s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 101s Reading package lists... 101s Building dependency tree... 101s Reading state information... 102s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 104s autopkgtest [03:56:17]: rebooting testbed after setup commands that affected boot 173s autopkgtest [03:57:26]: testbed running kernel: Linux 6.8.0-48-generic #48~22.04.1-Ubuntu SMP PREEMPT_DYNAMIC Mon Oct 7 11:49:53 UTC 2 201s autopkgtest [03:57:54]: @@@@@@@@@@@@@@@@@@@@ apt-source rdkit 231s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed/universe rdkit 202309.3-7 (dsc) [2959 B] 231s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/universe rdkit 202309.3-7 (tar) [61.9 MB] 231s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/universe rdkit 202309.3-7 (diff) [25.2 kB] 231s gpgv: Signature made Mon Sep 23 11:07:49 2024 UTC 231s gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 231s gpgv: issuer "merkys@debian.org" 231s gpgv: Can't check signature: No public key 231s dpkg-source: warning: cannot verify inline signature for ./rdkit_202309.3-7.dsc: no acceptable signature found 234s autopkgtest [03:58:27]: testing package rdkit version 202309.3-7 236s autopkgtest [03:58:29]: build not needed 245s autopkgtest [03:58:38]: test installcheck: preparing testbed 256s Reading package lists... 257s Building dependency tree... 257s Reading state information... 257s Starting pkgProblemResolver with broken count: 0 257s Starting 2 pkgProblemResolver with broken count: 0 257s Done 258s The following additional packages will be installed: 258s fontconfig-config fonts-freefont-ttf libblas3 libboost-iostreams1.83.0 258s libboost-python1.83.0 libboost-serialization1.83.0 libcairo2 libcoordgen3 258s libfontconfig1 libfreetype6 libgfortran5 libinchi1.07 libjs-jquery 258s libjs-underscore libjson-perl liblapack3 libllvm19 libmaeparser1 258s libpixman-1-0 libpq5 libpython3.12t64 librdkit-dev librdkit1t64 258s libxcb-render0 libxcb-shm0 libxrender1 libxslt1.1 postgresql-17 258s postgresql-17-rdkit postgresql-client-17 postgresql-client-common 258s postgresql-common python3-numpy python3-rdkit rdkit-data rdkit-doc ssl-cert 258s Suggested packages: 258s postgresql-doc-17 gcc gfortran python-numpy-doc python3-dev python3-pytest 258s Recommended packages: 258s javascript-common libjson-xs-perl 258s The following NEW packages will be installed: 258s autopkgtest-satdep fontconfig-config fonts-freefont-ttf libblas3 258s libboost-iostreams1.83.0 libboost-python1.83.0 libboost-serialization1.83.0 258s libcairo2 libcoordgen3 libfontconfig1 libfreetype6 libgfortran5 libinchi1.07 258s libjs-jquery libjs-underscore libjson-perl liblapack3 libllvm19 258s libmaeparser1 libpixman-1-0 libpq5 libpython3.12t64 librdkit-dev 258s librdkit1t64 libxcb-render0 libxcb-shm0 libxrender1 libxslt1.1 postgresql-17 258s postgresql-17-rdkit postgresql-client-17 postgresql-client-common 258s postgresql-common python3-numpy python3-rdkit rdkit-data rdkit-doc ssl-cert 258s 0 upgraded, 38 newly installed, 0 to remove and 0 not upgraded. 258s Need to get 92.4 MB/92.4 MB of archives. 258s After this operation, 412 MB of additional disk space will be used. 258s Get:1 /tmp/autopkgtest.jUDAlh/1-autopkgtest-satdep.deb autopkgtest-satdep armhf 0 [752 B] 258s Get:2 http://ftpmaster.internal/ubuntu plucky/main armhf libjson-perl all 4.10000-1 [81.9 kB] 258s Get:3 http://ftpmaster.internal/ubuntu plucky/main armhf postgresql-client-common all 262 [36.7 kB] 258s Get:4 http://ftpmaster.internal/ubuntu plucky/main armhf ssl-cert all 1.1.2ubuntu2 [18.0 kB] 258s Get:5 http://ftpmaster.internal/ubuntu plucky/main armhf postgresql-common all 262 [162 kB] 258s Get:6 http://ftpmaster.internal/ubuntu plucky/main armhf fonts-freefont-ttf all 20211204+svn4273-2 [5641 kB] 259s Get:7 http://ftpmaster.internal/ubuntu plucky/main armhf fontconfig-config armhf 2.15.0-1.1ubuntu2 [37.4 kB] 259s Get:8 http://ftpmaster.internal/ubuntu plucky/main armhf libblas3 armhf 3.12.0-3build2 [126 kB] 259s Get:9 http://ftpmaster.internal/ubuntu plucky/main armhf libboost-iostreams1.83.0 armhf 1.83.0-3.2ubuntu2 [257 kB] 259s Get:10 http://ftpmaster.internal/ubuntu plucky/main armhf libboost-python1.83.0 armhf 1.83.0-3.2ubuntu2 [307 kB] 259s Get:11 http://ftpmaster.internal/ubuntu plucky/universe armhf libboost-serialization1.83.0 armhf 1.83.0-3.2ubuntu2 [333 kB] 259s Get:12 http://ftpmaster.internal/ubuntu plucky/main armhf libfreetype6 armhf 2.13.3+dfsg-1 [330 kB] 259s Get:13 http://ftpmaster.internal/ubuntu plucky/main armhf libfontconfig1 armhf 2.15.0-1.1ubuntu2 [113 kB] 259s Get:14 http://ftpmaster.internal/ubuntu plucky/main armhf libpixman-1-0 armhf 0.44.0-3 [183 kB] 259s Get:15 http://ftpmaster.internal/ubuntu plucky/main armhf libxcb-render0 armhf 1.17.0-2 [15.3 kB] 259s Get:16 http://ftpmaster.internal/ubuntu plucky/main armhf libxcb-shm0 armhf 1.17.0-2 [5774 B] 259s Get:17 http://ftpmaster.internal/ubuntu plucky/main armhf libxrender1 armhf 1:0.9.10-1.1build1 [16.0 kB] 259s Get:18 http://ftpmaster.internal/ubuntu plucky/main armhf libcairo2 armhf 1.18.2-2 [484 kB] 259s Get:19 http://ftpmaster.internal/ubuntu plucky/universe armhf libcoordgen3 armhf 3.0.2-1 [190 kB] 259s Get:20 http://ftpmaster.internal/ubuntu plucky/main armhf libgfortran5 armhf 14.2.0-8ubuntu1 [311 kB] 259s Get:21 http://ftpmaster.internal/ubuntu plucky-proposed/universe armhf libinchi1.07 armhf 1.07.1+dfsg-4ubuntu1 [492 kB] 259s Get:22 http://ftpmaster.internal/ubuntu plucky/main armhf libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 259s Get:23 http://ftpmaster.internal/ubuntu plucky/main armhf libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 259s Get:24 http://ftpmaster.internal/ubuntu plucky/main armhf liblapack3 armhf 3.12.0-3build2 [2086 kB] 259s Get:25 http://ftpmaster.internal/ubuntu plucky/main armhf libllvm19 armhf 1:19.1.2-1ubuntu1 [27.8 MB] 260s Get:26 http://ftpmaster.internal/ubuntu plucky/universe armhf libmaeparser1 armhf 1.3.1-1build1 [89.3 kB] 260s Get:27 http://ftpmaster.internal/ubuntu plucky/main armhf libpq5 armhf 17.0-1 [231 kB] 260s Get:28 http://ftpmaster.internal/ubuntu plucky/main armhf libpython3.12t64 armhf 3.12.7-3 [2075 kB] 260s Get:29 http://ftpmaster.internal/ubuntu plucky-proposed/universe armhf librdkit1t64 armhf 202309.3-7 [4662 kB] 260s Get:30 http://ftpmaster.internal/ubuntu plucky-proposed/universe armhf librdkit-dev armhf 202309.3-7 [305 kB] 260s Get:31 http://ftpmaster.internal/ubuntu plucky/main armhf libxslt1.1 armhf 1.1.39-0exp1ubuntu1 [150 kB] 260s Get:32 http://ftpmaster.internal/ubuntu plucky/main armhf postgresql-client-17 armhf 17.0-1 [2065 kB] 260s Get:33 http://ftpmaster.internal/ubuntu plucky/main armhf postgresql-17 armhf 17.0-1 [16.9 MB] 261s Get:34 http://ftpmaster.internal/ubuntu plucky-proposed/universe armhf postgresql-17-rdkit armhf 202309.3-7 [348 kB] 261s Get:35 http://ftpmaster.internal/ubuntu plucky/main armhf python3-numpy armhf 1:1.26.4+ds-11build1 [3570 kB] 261s Get:36 http://ftpmaster.internal/ubuntu plucky-proposed/universe armhf rdkit-data all 202309.3-7 [12.6 MB] 261s Get:37 http://ftpmaster.internal/ubuntu plucky-proposed/universe armhf python3-rdkit armhf 202309.3-7 [4170 kB] 261s Get:38 http://ftpmaster.internal/ubuntu plucky-proposed/universe armhf rdkit-doc all 202309.3-7 [5829 kB] 262s Preconfiguring packages ... 262s Fetched 92.4 MB in 4s (24.4 MB/s) 262s Selecting previously unselected package libjson-perl. 262s (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 ... 59560 files and directories currently installed.) 262s Preparing to unpack .../00-libjson-perl_4.10000-1_all.deb ... 262s Unpacking libjson-perl (4.10000-1) ... 262s Selecting previously unselected package postgresql-client-common. 262s Preparing to unpack .../01-postgresql-client-common_262_all.deb ... 262s Unpacking postgresql-client-common (262) ... 262s Selecting previously unselected package ssl-cert. 262s Preparing to unpack .../02-ssl-cert_1.1.2ubuntu2_all.deb ... 262s Unpacking ssl-cert (1.1.2ubuntu2) ... 262s Selecting previously unselected package postgresql-common. 262s Preparing to unpack .../03-postgresql-common_262_all.deb ... 262s Adding 'diversion of /usr/bin/pg_config to /usr/bin/pg_config.libpq-dev by postgresql-common' 262s Unpacking postgresql-common (262) ... 262s Selecting previously unselected package fonts-freefont-ttf. 262s Preparing to unpack .../04-fonts-freefont-ttf_20211204+svn4273-2_all.deb ... 262s Unpacking fonts-freefont-ttf (20211204+svn4273-2) ... 263s Selecting previously unselected package fontconfig-config. 263s Preparing to unpack .../05-fontconfig-config_2.15.0-1.1ubuntu2_armhf.deb ... 263s Unpacking fontconfig-config (2.15.0-1.1ubuntu2) ... 263s Selecting previously unselected package libblas3:armhf. 263s Preparing to unpack .../06-libblas3_3.12.0-3build2_armhf.deb ... 263s Unpacking libblas3:armhf (3.12.0-3build2) ... 263s Selecting previously unselected package libboost-iostreams1.83.0:armhf. 263s Preparing to unpack .../07-libboost-iostreams1.83.0_1.83.0-3.2ubuntu2_armhf.deb ... 263s Unpacking libboost-iostreams1.83.0:armhf (1.83.0-3.2ubuntu2) ... 263s Selecting previously unselected package libboost-python1.83.0. 263s Preparing to unpack .../08-libboost-python1.83.0_1.83.0-3.2ubuntu2_armhf.deb ... 263s Unpacking libboost-python1.83.0 (1.83.0-3.2ubuntu2) ... 263s Selecting previously unselected package libboost-serialization1.83.0:armhf. 263s Preparing to unpack .../09-libboost-serialization1.83.0_1.83.0-3.2ubuntu2_armhf.deb ... 263s Unpacking libboost-serialization1.83.0:armhf (1.83.0-3.2ubuntu2) ... 263s Selecting previously unselected package libfreetype6:armhf. 263s Preparing to unpack .../10-libfreetype6_2.13.3+dfsg-1_armhf.deb ... 263s Unpacking libfreetype6:armhf (2.13.3+dfsg-1) ... 263s Selecting previously unselected package libfontconfig1:armhf. 263s Preparing to unpack .../11-libfontconfig1_2.15.0-1.1ubuntu2_armhf.deb ... 263s Unpacking libfontconfig1:armhf (2.15.0-1.1ubuntu2) ... 263s Selecting previously unselected package libpixman-1-0:armhf. 263s Preparing to unpack .../12-libpixman-1-0_0.44.0-3_armhf.deb ... 263s Unpacking libpixman-1-0:armhf (0.44.0-3) ... 263s Selecting previously unselected package libxcb-render0:armhf. 263s Preparing to unpack .../13-libxcb-render0_1.17.0-2_armhf.deb ... 263s Unpacking libxcb-render0:armhf (1.17.0-2) ... 263s Selecting previously unselected package libxcb-shm0:armhf. 263s Preparing to unpack .../14-libxcb-shm0_1.17.0-2_armhf.deb ... 263s Unpacking libxcb-shm0:armhf (1.17.0-2) ... 263s Selecting previously unselected package libxrender1:armhf. 263s Preparing to unpack .../15-libxrender1_1%3a0.9.10-1.1build1_armhf.deb ... 263s Unpacking libxrender1:armhf (1:0.9.10-1.1build1) ... 263s Selecting previously unselected package libcairo2:armhf. 263s Preparing to unpack .../16-libcairo2_1.18.2-2_armhf.deb ... 263s Unpacking libcairo2:armhf (1.18.2-2) ... 263s Selecting previously unselected package libcoordgen3:armhf. 263s Preparing to unpack .../17-libcoordgen3_3.0.2-1_armhf.deb ... 263s Unpacking libcoordgen3:armhf (3.0.2-1) ... 263s Selecting previously unselected package libgfortran5:armhf. 263s Preparing to unpack .../18-libgfortran5_14.2.0-8ubuntu1_armhf.deb ... 263s Unpacking libgfortran5:armhf (14.2.0-8ubuntu1) ... 263s Selecting previously unselected package libinchi1.07. 263s Preparing to unpack .../19-libinchi1.07_1.07.1+dfsg-4ubuntu1_armhf.deb ... 263s Unpacking libinchi1.07 (1.07.1+dfsg-4ubuntu1) ... 263s Selecting previously unselected package libjs-jquery. 263s Preparing to unpack .../20-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 263s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 263s Selecting previously unselected package libjs-underscore. 263s Preparing to unpack .../21-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 263s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 263s Selecting previously unselected package liblapack3:armhf. 263s Preparing to unpack .../22-liblapack3_3.12.0-3build2_armhf.deb ... 263s Unpacking liblapack3:armhf (3.12.0-3build2) ... 263s Selecting previously unselected package libllvm19:armhf. 263s Preparing to unpack .../23-libllvm19_1%3a19.1.2-1ubuntu1_armhf.deb ... 263s Unpacking libllvm19:armhf (1:19.1.2-1ubuntu1) ... 264s Selecting previously unselected package libmaeparser1:armhf. 264s Preparing to unpack .../24-libmaeparser1_1.3.1-1build1_armhf.deb ... 264s Unpacking libmaeparser1:armhf (1.3.1-1build1) ... 264s Selecting previously unselected package libpq5:armhf. 264s Preparing to unpack .../25-libpq5_17.0-1_armhf.deb ... 264s Unpacking libpq5:armhf (17.0-1) ... 264s Selecting previously unselected package libpython3.12t64:armhf. 264s Preparing to unpack .../26-libpython3.12t64_3.12.7-3_armhf.deb ... 264s Unpacking libpython3.12t64:armhf (3.12.7-3) ... 264s Selecting previously unselected package librdkit1t64. 264s Preparing to unpack .../27-librdkit1t64_202309.3-7_armhf.deb ... 264s Unpacking librdkit1t64 (202309.3-7) ... 264s Selecting previously unselected package librdkit-dev. 264s Preparing to unpack .../28-librdkit-dev_202309.3-7_armhf.deb ... 264s Unpacking librdkit-dev (202309.3-7) ... 265s Selecting previously unselected package libxslt1.1:armhf. 265s Preparing to unpack .../29-libxslt1.1_1.1.39-0exp1ubuntu1_armhf.deb ... 265s Unpacking libxslt1.1:armhf (1.1.39-0exp1ubuntu1) ... 265s Selecting previously unselected package postgresql-client-17. 265s Preparing to unpack .../30-postgresql-client-17_17.0-1_armhf.deb ... 265s Unpacking postgresql-client-17 (17.0-1) ... 265s Selecting previously unselected package postgresql-17. 265s Preparing to unpack .../31-postgresql-17_17.0-1_armhf.deb ... 265s Unpacking postgresql-17 (17.0-1) ... 265s Selecting previously unselected package postgresql-17-rdkit. 265s Preparing to unpack .../32-postgresql-17-rdkit_202309.3-7_armhf.deb ... 265s Unpacking postgresql-17-rdkit (202309.3-7) ... 265s Selecting previously unselected package python3-numpy. 265s Preparing to unpack .../33-python3-numpy_1%3a1.26.4+ds-11build1_armhf.deb ... 265s Unpacking python3-numpy (1:1.26.4+ds-11build1) ... 266s Selecting previously unselected package rdkit-data. 266s Preparing to unpack .../34-rdkit-data_202309.3-7_all.deb ... 266s Unpacking rdkit-data (202309.3-7) ... 266s Selecting previously unselected package python3-rdkit. 266s Preparing to unpack .../35-python3-rdkit_202309.3-7_armhf.deb ... 266s Unpacking python3-rdkit (202309.3-7) ... 266s Selecting previously unselected package rdkit-doc. 266s Preparing to unpack .../36-rdkit-doc_202309.3-7_all.deb ... 266s Unpacking rdkit-doc (202309.3-7) ... 267s Selecting previously unselected package autopkgtest-satdep. 267s Preparing to unpack .../37-1-autopkgtest-satdep.deb ... 267s Unpacking autopkgtest-satdep (0) ... 267s Setting up postgresql-client-common (262) ... 267s Setting up libboost-python1.83.0 (1.83.0-3.2ubuntu2) ... 267s Setting up libpixman-1-0:armhf (0.44.0-3) ... 267s Setting up libllvm19:armhf (1:19.1.2-1ubuntu1) ... 267s Setting up libxrender1:armhf (1:0.9.10-1.1build1) ... 267s Setting up libxcb-render0:armhf (1.17.0-2) ... 267s Setting up libpq5:armhf (17.0-1) ... 267s Setting up fonts-freefont-ttf (20211204+svn4273-2) ... 267s Setting up libxcb-shm0:armhf (1.17.0-2) ... 267s Setting up rdkit-data (202309.3-7) ... 267s Setting up libpython3.12t64:armhf (3.12.7-3) ... 267s Setting up libboost-serialization1.83.0:armhf (1.83.0-3.2ubuntu2) ... 267s Setting up libblas3:armhf (3.12.0-3build2) ... 267s 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 267s Setting up libfreetype6:armhf (2.13.3+dfsg-1) ... 267s Setting up ssl-cert (1.1.2ubuntu2) ... 267s Created symlink '/etc/systemd/system/multi-user.target.wants/ssl-cert.service' → '/usr/lib/systemd/system/ssl-cert.service'. 268s Setting up libboost-iostreams1.83.0:armhf (1.83.0-3.2ubuntu2) ... 268s Setting up libgfortran5:armhf (14.2.0-8ubuntu1) ... 268s Setting up libjson-perl (4.10000-1) ... 268s Setting up libxslt1.1:armhf (1.1.39-0exp1ubuntu1) ... 268s Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 268s Setting up libcoordgen3:armhf (3.0.2-1) ... 268s Setting up libinchi1.07 (1.07.1+dfsg-4ubuntu1) ... 268s Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 268s Setting up liblapack3:armhf (3.12.0-3build2) ... 268s 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 268s Setting up postgresql-client-17 (17.0-1) ... 268s 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 268s Setting up fontconfig-config (2.15.0-1.1ubuntu2) ... 268s Setting up rdkit-doc (202309.3-7) ... 268s Setting up libmaeparser1:armhf (1.3.1-1build1) ... 268s Setting up postgresql-common (262) ... 269s 269s Creating config file /etc/postgresql-common/createcluster.conf with new version 269s Building PostgreSQL dictionaries from installed myspell/hunspell packages... 269s Removing obsolete dictionary files: 270s Created symlink '/etc/systemd/system/multi-user.target.wants/postgresql.service' → '/usr/lib/systemd/system/postgresql.service'. 270s Setting up python3-numpy (1:1.26.4+ds-11build1) ... 272s Setting up libfontconfig1:armhf (2.15.0-1.1ubuntu2) ... 272s Setting up postgresql-17 (17.0-1) ... 272s Creating new PostgreSQL cluster 17/main ... 272s /usr/lib/postgresql/17/bin/initdb -D /var/lib/postgresql/17/main --auth-local peer --auth-host scram-sha-256 --no-instructions 272s The files belonging to this database system will be owned by user "postgres". 272s This user must also own the server process. 272s 272s The database cluster will be initialized with locale "C.UTF-8". 272s The default database encoding has accordingly been set to "UTF8". 272s The default text search configuration will be set to "english". 272s 272s Data page checksums are disabled. 272s 272s fixing permissions on existing directory /var/lib/postgresql/17/main ... ok 272s creating subdirectories ... ok 272s selecting dynamic shared memory implementation ... posix 273s selecting default "max_connections" ... 100 273s selecting default "shared_buffers" ... 128MB 273s selecting default time zone ... Etc/UTC 273s creating configuration files ... ok 273s running bootstrap script ... ok 273s performing post-bootstrap initialization ... ok 273s syncing data to disk ... ok 277s Setting up libcairo2:armhf (1.18.2-2) ... 277s Setting up librdkit1t64 (202309.3-7) ... 277s Setting up postgresql-17-rdkit (202309.3-7) ... 277s Setting up python3-rdkit (202309.3-7) ... 278s Setting up librdkit-dev (202309.3-7) ... 278s Setting up autopkgtest-satdep (0) ... 278s Processing triggers for man-db (2.12.1-3) ... 279s Processing triggers for libc-bin (2.40-1ubuntu3) ... 301s (Reading database ... 69156 files and directories currently installed.) 301s Removing autopkgtest-satdep (0) ... 306s autopkgtest [03:59:39]: test installcheck: [----------------------- 308s ### PostgreSQL 17 installcheck ### 308s Creating new PostgreSQL cluster 17/regress ... 311s make: Entering directory '/tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit' 311s echo "# +++ regress install-check in +++" && /usr/lib/postgresql/17/lib/pgxs/src/makefiles/../../src/test/regress/pg_regress --inputdir=/tmp/autopkgtest.jUDAlh/build.O2E/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 311s # +++ regress install-check in +++ 311s # using postmaster on localhost, port 5433 312s not ok 1 - rdkit-91 106 ms 312s not ok 2 - props 34 ms 312s not ok 3 - btree 36 ms 312s not ok 4 - molgist 28 ms 312s not ok 5 - bfpgist-91 23 ms 312s not ok 6 - bfpgin 23 ms 312s not ok 7 - sfpgist 23 ms 312s not ok 8 - slfpgist 24 ms 312s not ok 9 - fps 31 ms 312s not ok 10 - reaction 62 ms 312s not ok 11 - fmcs 26 ms 312s not ok 12 - query 26 ms 312s # 13 of 13 tests failed. 312s # The differences that caused some tests to fail can be viewed in the file "/tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/regression.diffs". 312s # A copy of the test summary that you see above is saved in the file "/tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/regression.out". 312s not ok 13 - xqm 25 ms 312s 1..13 312s make: *** [/usr/lib/postgresql/17/lib/pgxs/src/makefiles/pgxs.mk:436: installcheck] Error 1 312s make: Leaving directory '/tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit' 312s *** /tmp/pg_virtualenv.kwXUqG/log/postgresql-17-regress.log (last 100 lines) *** 312s 2024-11-14 03:59:45.535 UTC [3939] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 18 312s 2024-11-14 03:59:45.535 UTC [3939] ubuntu@contrib_regression STATEMENT: select 'CCCCOC'::mol@>mol_to_xqmol('CCCC'::mol); 312s 2024-11-14 03:59:45.535 UTC [3939] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 27 312s 2024-11-14 03:59:45.535 UTC [3939] ubuntu@contrib_regression STATEMENT: select 'COC1=NNC(CC)=C1'::mol @>> mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 312s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 312s 2024-11-14 03:59:45.535 UTC [3939] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 28 312s 2024-11-14 03:59:45.535 UTC [3939] 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, 312s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 312s 2024-11-14 03:59:45.535 UTC [3939] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 27 312s 2024-11-14 03:59:45.535 UTC [3939] 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, 312s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 312s 2024-11-14 03:59:45.536 UTC [3939] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 28 312s 2024-11-14 03:59:45.536 UTC [3939] 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, 312s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 312s 2024-11-14 03:59:45.536 UTC [3939] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 28 312s 2024-11-14 03:59:45.536 UTC [3939] 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, 312s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 312s 2024-11-14 03:59:45.536 UTC [3939] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 29 312s 2024-11-14 03:59:45.536 UTC [3939] 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, 312s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 312s 2024-11-14 03:59:45.536 UTC [3939] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 54 312s 2024-11-14 03:59:45.536 UTC [3939] 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); 312s 2024-11-14 03:59:45.536 UTC [3939] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 33 312s 2024-11-14 03:59:45.536 UTC [3939] ubuntu@contrib_regression STATEMENT: select 'Cc1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 312s Mrv2305 09052314502D 312s 312s 0 0 0 0 0 999 V3000 312s M V30 BEGIN CTAB 312s M V30 COUNTS 13 13 0 0 0 312s M V30 BEGIN ATOM 312s M V30 1 N -4.75 1.9567 0 0 312s M V30 2 C -6.0837 1.1867 0 0 312s M V30 3 C -6.0837 -0.3534 0 0 312s M V30 4 C -4.75 -1.1234 0 0 312s M V30 5 C -3.4163 -0.3534 0 0 312s M V30 6 C -3.4163 1.1867 0 0 312s M V30 7 N -1.9692 1.7134 0 0 312s M V30 8 N -1.8822 -0.7768 0 0 312s M V30 9 C -1.0211 0.4999 0 0 312s M V30 10 C 0.5179 0.5536 0 0 312s M V30 11 N 1.2409 1.9133 0 0 312s M V30 12 * -5.6391 -0.0967 0 0 312s M V30 13 C -5.6391 -2.4067 0 0 312s M V30 END ATOM 312s M V30 BEGIN BOND 312s M V30 1 1 1 2 312s M V30 2 2 2 3 312s M V30 3 1 3 4 312s M V30 4 2 4 5 312s M V30 5 1 5 6 312s M V30 6 2 1 6 312s M V30 7 1 8 9 312s M V30 8 1 7 6 312s M V30 9 1 5 8 312s M V30 10 2 7 9 312s M V30 11 1 9 10 312s M V30 12 1 10 11 312s M V30 13 1 12 13 ENDPTS=(3 4 3 2) ATTACH=ANY 312s M V30 END BOND 312s M V30 END CTAB 312s M END')); 312s 2024-11-14 03:59:45.536 UTC [3939] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 32 312s 2024-11-14 03:59:45.536 UTC [3939] ubuntu@contrib_regression STATEMENT: select 'c1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 312s Mrv2305 09052314502D 312s 312s 0 0 0 0 0 999 V3000 312s M V30 BEGIN CTAB 312s M V30 COUNTS 13 13 0 0 0 312s M V30 BEGIN ATOM 312s M V30 1 N -4.75 1.9567 0 0 312s M V30 2 C -6.0837 1.1867 0 0 312s M V30 3 C -6.0837 -0.3534 0 0 312s M V30 4 C -4.75 -1.1234 0 0 312s M V30 5 C -3.4163 -0.3534 0 0 312s M V30 6 C -3.4163 1.1867 0 0 312s M V30 7 N -1.9692 1.7134 0 0 312s M V30 8 N -1.8822 -0.7768 0 0 312s M V30 9 C -1.0211 0.4999 0 0 312s M V30 10 C 0.5179 0.5536 0 0 312s M V30 11 N 1.2409 1.9133 0 0 312s M V30 12 * -5.6391 -0.0967 0 0 312s M V30 13 C -5.6391 -2.4067 0 0 312s M V30 END ATOM 312s M V30 BEGIN BOND 312s M V30 1 1 1 2 312s M V30 2 2 2 3 312s M V30 3 1 3 4 312s M V30 4 2 4 5 312s M V30 5 1 5 6 312s M V30 6 2 1 6 312s M V30 7 1 8 9 312s M V30 8 1 7 6 312s M V30 9 1 5 8 312s M V30 10 2 7 9 312s M V30 11 1 9 10 312s M V30 12 1 10 11 312s M V30 13 1 12 13 ENDPTS=(3 4 3 2) ATTACH=ANY 312s M V30 END BOND 312s M V30 END CTAB 312s M END')); 312s Dropping cluster 17/regress ... 312s **** /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/regression.diffs **** 312s diff -U3 /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/rdkit-91_1.out /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/rdkit-91.out 312s --- /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/rdkit-91_1.out 2024-11-14 03:58:27.000000000 +0000 312s +++ /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/rdkit-91.out 2024-11-14 03:59:45.080837192 +0000 312s @@ -4,181 +4,160 @@ 312s -- 312s SET client_min_messages = warning; 312s \set ECHO none 312s +ERROR: commutator operator = is already the commutator of operator = 312s RESET client_min_messages; 312s +SET extra_float_digits=0; 312s SELECT is_valid_smiles('c1ccccc1'); 312s - is_valid_smiles 312s ------------------ 312s - t 312s -(1 row) 312s - 312s +ERROR: function is_valid_smiles(unknown) does not exist 312s +LINE 1: SELECT is_valid_smiles('c1ccccc1'); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s SELECT mol_from_smiles('c1ccccc1'); 312s - mol_from_smiles 312s ------------------ 312s - c1ccccc1 312s -(1 row) 312s - 312s +ERROR: function mol_from_smiles(unknown) does not exist 312s +LINE 1: SELECT mol_from_smiles('c1ccccc1'); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s SELECT is_valid_smiles('c1ccccc'); 312s - is_valid_smiles 312s ------------------ 312s - f 312s -(1 row) 312s - 312s +ERROR: function is_valid_smiles(unknown) does not exist 312s +LINE 1: SELECT is_valid_smiles('c1ccccc'); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s SELECT mol_from_smiles('c1ccccc'); 312s -WARNING: could not create molecule from SMILES 'c1ccccc' 312s - mol_from_smiles 312s ------------------ 312s - 312s -(1 row) 312s - 312s +ERROR: function mol_from_smiles(unknown) does not exist 312s +LINE 1: SELECT mol_from_smiles('c1ccccc'); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s SELECT mol_from_smiles('cccccc'); 312s -WARNING: could not create molecule from SMILES 'cccccc' 312s - mol_from_smiles 312s ------------------ 312s - 312s -(1 row) 312s - 312s +ERROR: function mol_from_smiles(unknown) does not exist 312s +LINE 1: SELECT mol_from_smiles('cccccc'); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s SELECT is_valid_smiles('c1cccn1'); 312s - is_valid_smiles 312s ------------------ 312s - f 312s -(1 row) 312s - 312s +ERROR: function is_valid_smiles(unknown) does not exist 312s +LINE 1: SELECT is_valid_smiles('c1cccn1'); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s SELECT is_valid_smarts('c1ccc[n,c]1'); 312s - is_valid_smarts 312s ------------------ 312s - t 312s -(1 row) 312s - 312s -SELECT mol_from_smarts('c1ccc[n,c]1'); 312s - mol_from_smarts 312s ------------------ 312s - *1cccc1 312s -(1 row) 312s - 312s +ERROR: function is_valid_smarts(unknown) does not exist 312s +LINE 1: SELECT is_valid_smarts('c1ccc[n,c]1'); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +SELECT qmol_from_smarts('c1ccc[n,c]1'); 312s +ERROR: function qmol_from_smarts(unknown) does not exist 312s +LINE 1: SELECT qmol_from_smarts('c1ccc[n,c]1'); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s SELECT is_valid_smarts('c1ccc'); 312s - is_valid_smarts 312s ------------------ 312s - f 312s -(1 row) 312s - 312s -SELECT mol_from_smarts('c1ccc'); 312s -WARNING: could not create molecule from SMILES 'c1ccc' 312s - mol_from_smarts 312s ------------------ 312s - 312s -(1 row) 312s - 312s +ERROR: function is_valid_smarts(unknown) does not exist 312s +LINE 1: SELECT is_valid_smarts('c1ccc'); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +SELECT qmol_from_smarts('c1ccc'); 312s +ERROR: function qmol_from_smarts(unknown) does not exist 312s +LINE 1: SELECT qmol_from_smarts('c1ccc'); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s SELECT mol_to_smiles(mol_from_smiles('c1ccccc1')); 312s - mol_to_smiles 312s ---------------- 312s - c1ccccc1 312s -(1 row) 312s - 312s +ERROR: function mol_from_smiles(unknown) does not exist 312s +LINE 1: SELECT mol_to_smiles(mol_from_smiles('c1ccccc1')); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s SELECT mol_to_smarts(mol_from_smiles('c1ccccc1')); 312s - mol_to_smarts 312s ----------------------------------- 312s - [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 312s -(1 row) 312s - 312s +ERROR: function mol_from_smiles(unknown) does not exist 312s +LINE 1: SELECT mol_to_smarts(mol_from_smiles('c1ccccc1')); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s SELECT mol_to_smarts('c1cccc[n,c]1'::qmol); 312s - mol_to_smarts 312s ---------------- 312s - c1cccc[n,c]1 312s -(1 row) 312s - 312s +ERROR: type "qmol" does not exist 312s +LINE 1: SELECT mol_to_smarts('c1cccc[n,c]1'::qmol); 312s + ^ 312s SELECT mol_to_smiles('c1cccc[n,c]1'::qmol); 312s - mol_to_smiles 312s ---------------- 312s - *1ccccc1 312s -(1 row) 312s - 312s +ERROR: type "qmol" does not exist 312s +LINE 1: SELECT mol_to_smiles('c1cccc[n,c]1'::qmol); 312s + ^ 312s SELECT is_valid_smiles(''); 312s - is_valid_smiles 312s ------------------ 312s - t 312s -(1 row) 312s - 312s +ERROR: function is_valid_smiles(unknown) does not exist 312s +LINE 1: SELECT is_valid_smiles(''); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s SELECT mol_from_smiles(''); 312s - mol_from_smiles 312s ------------------ 312s - 312s -(1 row) 312s - 312s +ERROR: function mol_from_smiles(unknown) does not exist 312s +LINE 1: SELECT mol_from_smiles(''); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s SELECT mol_to_smiles(mol_from_smiles('')); 312s - mol_to_smiles 312s ---------------- 312s - 312s -(1 row) 312s - 312s +ERROR: function mol_from_smiles(unknown) does not exist 312s +LINE 1: SELECT mol_to_smiles(mol_from_smiles('')); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s CREATE TABLE pgmol (id int, m mol); 312s +ERROR: type "mol" does not exist 312s +LINE 1: CREATE TABLE pgmol (id int, m mol); 312s + ^ 312s \copy pgmol from 'data/data' 312s +ERROR: relation "pgmol" does not exist 312s CREATE UNIQUE INDEX mol_ididx ON pgmol (id); 312s +ERROR: relation "pgmol" does not exist 312s SELECT count(*) FROM pgmol; 312s - count 312s -------- 312s - 1000 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol; 312s + ^ 312s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 312s - count 312s -------- 312s - 901 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 312s + ^ 312s SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 312s - count 312s -------- 312s - 245 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 312s + ^ 312s SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 312s - count 312s -------- 312s - 901 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 312s + ^ 312s SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 312s - count 312s -------- 312s - 245 312s -(1 row) 312s - 312s -SELECT count(*) FROM pgmol WHERE m @> mol_from_smarts('c1ccccc1'); 312s - count 312s -------- 312s - 901 312s -(1 row) 312s - 312s -SELECT count(*) FROM pgmol WHERE m @> mol_from_smarts('c1cccnc1'); 312s - count 312s -------- 312s - 245 312s -(1 row) 312s - 312s -SELECT count(*) FROM pgmol WHERE m @> mol_from_smarts('c1ccc[n,c]c1'); 312s - count 312s -------- 312s - 939 312s -(1 row) 312s - 312s -SELECT count(*) FROM pgmol WHERE mol_from_smarts('c1ccccc1') <@ m; 312s - count 312s -------- 312s - 901 312s -(1 row) 312s - 312s -SELECT count(*) FROM pgmol WHERE mol_from_smarts('c1ccc[n,c]c1') <@ m; 312s - count 312s -------- 312s - 939 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 312s + ^ 312s +SELECT count(*) FROM pgmol WHERE m @> qmol_from_smdpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 312s arts('c1ccccc1'); 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cc... 312s + ^ 312s +SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cccnc1'); 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cc... 312s + ^ 312s +SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1ccc[n,c]c1'); 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cc... 312s + ^ 312s +SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccccc1') <@ m; 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccccc1'... 312s + ^ 312s +SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccc[n,c]c1') <@ m; 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccc[n,c... 312s + ^ 312s SELECT id, rdkit_fp(m) AS f, maccs_fp(m) as maccsf INTO pgbfp FROM pgmol; 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: ...kit_fp(m) AS f, maccs_fp(m) as maccsf INTO pgbfp FROM pgmol; 312s + ^ 312s CREATE UNIQUE INDEX bfp_ididx ON pgbfp (id); 312s +ERROR: relation "pgbfp" does not exist 312s SELECT id, morgan_fp(m,1) AS f INTO pgsfp FROM pgmol; 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT id, morgan_fp(m,1) AS f INTO pgsfp FROM pgmol; 312s + ^ 312s CREATE UNIQUE INDEX sfp_ididx ON pgsfp (id); 312s +ERROR: relation "pgsfp" does not exist 312s SELECT id, torsion_fp(m) AS f INTO pgtorsfp FROM pgmol; 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT id, torsion_fp(m) AS f INTO pgtorsfp FROM pgmol; 312s + ^ 312s SELECT id, atompair_fp(m) AS f INTO pgpairfp FROM pgmol; 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT id, atompair_fp(m) AS f INTO pgpairfp FROM pgmol; 312s + ^ 312s set rdkit.tanimoto_threshold=0.5; 312s set rdkit.dice_threshold=0.5; 312s SELECT 312s @@ -188,10 +167,9 @@ 312s (SELECT * FROM pgbfp ORDER BY id) AS t 312s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) % f 312s LIMIT 10; 312s - id | tanimoto_sml 312s -----+-------------- 312s -(0 rows) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 5: (SELECT * FROM pgbfp ORDER BY id) AS t 312s + ^ 312s SELECT 312s id, 312s dice_sml(rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol), f) 312s @@ -199,10 +177,9 @@ 312s (SELECT * FROM pgbfp ORDER BY id) AS t 312s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) % f 312s LIMIT 10; 312s - id | dice_sml 312s -----+---------- 312s -(0 rows) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 5: (SELECT * FROM pgbfp ORDER BY id) AS t 312s + ^ 312s SELECT 312s id, 312s tanimoto_sml(rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol), f) 312s @@ -210,20 +187,9 @@ 312s (SELECT * FROM pgbfp ORDER BY id) AS t 312s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) # f 312s LIMIT 10; 312s - id | tanimoto_sml 312s ---------+--------------------- 312s - 66722 | 0.3601036269430052 312s - 498250 | 0.3682983682983683 312s - 576770 | 0.35368421052631577 312s - 644427 | 0.3370165745856354 312s - 645921 | 0.36594202898550726 312s - 690546 | 0.402 312s - 698576 | 0.4226579520697168 312s - 714484 | 0.3830734966592428 312s - 771595 | 0.34393638170974156 312s - 788060 | 0.33386581469648563 312s -(10 rows) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 5: (SELECT * FROM pgbfp ORDER BY id) AS t 312s + ^ 312s SELECT 312s id, 312s dice_sml(rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol), f), 312s @@ -232,20 +198,9 @@ 312s (SELECT * FROM pgbfp ORDER BY id) AS t 312s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) # f 312s LIMIT 10; 312s - id | dice_sml | size 312s ---------+--------------------+------ 312s - 66722 | 0.5295238095238095 | 1024 312s - 498250 | 0.5383304940374787 | 1024 312s - 576770 | 0.5225505443234837 | 1024 312s - 644427 | 0.5041322314049587 | 1024 312s - 645921 | 0.5358090185676393 | 1024 312s - 690546 | 0.5734664764621968 | 1024 312s - 698576 | 0.5941807044410413 | 1024 312s - 714484 | 0.5539452495974235 | 1024 312s - 771595 | 0.5118343195266272 | 1024 312s - 788060 | 0.5005988023952096 | 1024 312s -(10 rows) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 6: (SELECT * FROM pgbfp ORDER BY id) AS t 312s + ^ 312s set rdkit.tanimoto_threshold=0.4; 312s SELECT 312s id, 312s @@ -254,11 +209,9 @@ 312s (SELECT * FROM pgsfp ORDER BY id) AS t 312s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)))'::mol, 1) % f 312s LIMIT 10; 312s - id | tanimoto_sml 312s ----------+-------------------- 312s - 3761688 | 0.4418604651162791 312s -(1 row) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 312s + ^ 312s SELECT 312s id, 312s dice_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)))'::mol, 1), f) 312s @@ -266,11 +219,9 @@ 312s (SELECT * FROM pgsfp ORDER BY id) AS t 312s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)))'::mol, 1) % f 312s LIMIT 10; 312s - id | dice_sml 312s ----------+-------------------- 312s - 3761688 | 0.6129032258064516 312s -(1 row) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 312s + ^ 312s SELECT 312s id, 312s tanimoto_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f) 312s @@ -278,15 +229,9 @@ 312s (SELECT * FROM pgsfp ORDER BY id) AS t 312s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1) # f 312s LIMIT 10; 312s - id | tanimoto_sml 312s -----------+--------------------- 312s - 902176 | 0.34782608695652173 312s - 2952787 | 0.36585365853658536 312s - 5281628 | 0.34615384615384615 312s - 10560368 | 0.4358974358974359 312s - 16196768 | 0.375 312s -(5 rows) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 312s + ^ 312s SELECT 312s id, 312s dice_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f) 312s @@ -294,93 +239,67 @@ 312s (SELECT * FROM pgsfp ORDER BY id) AS t 312s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1) # f 312s LIMIT 10; 312s - id | dice_sml 312s -----------+-------------------- 312s - 902176 | 0.5161290322580645 312s - 2952787 | 0.5357142857142857 312s - 5281628 | 0.5142857142857142 312s - 10560368 | 0.6071428571428571 312s - 16196768 | 0.5454545454545454 312s -(5 rows) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 312s + ^ 312s 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; 312s - sml 312s --------------------- 312s - 0.8846153846153846 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: ...dice_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), m... 312s + ^ 312s 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; 312s - sml 312s --------------------- 312s - 0.8846153846153846 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: ..._sml(featmorgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f... 312s + ^ 312s 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; 312s - sml 312s --------------------- 312s - 0.8888888888888888 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: ...ce_sml(morganbv_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), m... 312s + ^ 312s 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; 312s - sml 312s --------------------- 312s - 0.9032258064516129 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: ...ml(featmorganbv_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f... 312s + ^ 312s select 'Cc1ccccc1'::mol@='c1ccccc1C'::mol; 312s - ?column? 312s ----------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'Cc1ccccc1'::mol@='c1ccccc1C'::mol; 312s + ^ 312s select 'Cc1ccccc1'::mol@='c1ccccc1CC'::mol; 312s - ?column? 312s ----------- 312s - f 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'Cc1ccccc1'::mol@='c1ccccc1CC'::mol; 312s + ^ 312s select 'Cc1ccccc1'::mol@='c1cccnc1C'::mol; 312s - ?column? 312s ----------- 312s - f 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'Cc1ccccc1'::mol@='c1cccnc1C'::mol; 312s + ^ 312s select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCOCC1'),torsion_fp('OCC1CCOCC1')); 312s - ?column? 312s ----------- 312s - t 312s -(1 row) 312s - 312s +ERROR: function torsion_fp(unknown) does not exist 312s +LINE 1: select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCN... 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCOCC1'),torsion_fp('NCC1CCOCC1')); 312s - ?column? 312s ----------- 312s - f 312s -(1 row) 312s - 312s +ERROR: function torsion_fp(unknown) does not exist 312s +LINE 1: select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCN... 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=add(torsion_fp('CCC1CCOCC1'),torsion_fp('OCC1CCOCC1')); 312s - ?column? 312s ----------- 312s - f 312s -(1 row) 312s - 312s +ERROR: function torsion_fp(unknown) does not exist 312s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=add(torsion_fp('CCC1CCOCC1'),torsion_fp('NCC1CCOCC1')); 312s - ?column? 312s ----------- 312s - f 312s -(1 row) 312s - 312s +ERROR: function torsion_fp(unknown) does not exist 312s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')); 312s - ?column? 312s ----------- 312s - f 312s -(1 row) 312s - 312s +ERROR: function torsion_fp(unknown) does not exist 312s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCOCC1'),torsion_fp('OCC1CCOCC1')); 312s - ?column? 312s ----------- 312s - f 312s -(1 row) 312s - 312s +ERROR: function torsion_fp(unknown) does not exist 312s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s select is_valid_ctab('chiral1.mol 312s ChemDraw04200416412D 312s 312s @@ -395,17 +314,15 @@ 312s 1 4 1 1 312s 1 5 1 0 312s M END'); 312s - is_valid_ctab 312s ---------------- 312s - t 312s -(1 row) 312s - 312s +ERROR: function is_valid_ctab(unknown) does not exist 312s +LINE 1: select is_valid_ctab('chiral1.mol 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s select is_valid_ctab('invalid'); 312s - is_valid_ctab 312s ---------------- 312s - f 312s -(1 row) 312s - 312s +ERROR: function is_valid_ctab(unknown) does not exist 312s +LINE 1: select is_valid_ctab('invalid'); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s select mol_from_ctab('chiral1.mol 312s ChemDraw04200416412D 312s 312s @@ -420,45 +337,22 @@ 312s 1 4 1 1 312s 1 5 1 0 312s M END'); 312s - mol_from_ctab 312s ----------------- 312s - C[C@](F)(Cl)Br 312s -(1 row) 312s - 312s +ERROR: function mol_from_ctab(unknown) does not exist 312s +LINE 1: select mol_from_ctab('chiral1.mol 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s -- mol_to_ctab() - suppress auto-generation of depiction. 312s select mol_to_ctab(mol('CCC'), false); 312s - mol_to_ctab 312s ------------------------------------------------------------------------ 312s - + 312s - RDKit 2D + 312s - + 312s - 3 2 0 0 0 0 0 0 0 0999 V2000 + 312s - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 312s - 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 312s - 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 312s - 1 2 1 0 + 312s - 2 3 1 0 + 312s - M END + 312s - 312s -(1 row) 312s - 312s +ERROR: function mol(unknown) does not exist 312s +LINE 1: select mol_to_ctab(mol('CCC'), false); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s -- mol_to_ctab() - with auto-generated depiction. 312s select mol_to_ctab(mol('CCC')); 312s - mol_to_ctab 312s ------------------------------------------------------------------------ 312s - + 312s - RDKit 2D + 312s - + 312s - 3 2 0 0 0 0 0 0 0 0999 V2000 + 312s - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 312s - 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 312s - 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 312s - 1 2 1 0 + 312s - 2 3 1 0 + 312s - M END + 312s - 312s -(1 row) 312s - 312s +ERROR: function mol(unknown) does not exist 312s +LINE 1: select mol_to_ctab(mol('CCC')); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s -- mol_to_ctab() - should preserve existing/input depiction. Note the 312s -- extra 'true' parameter to 'mol_from_ctab()' that forces the cartridge 312s -- to preserve the input conformer. Otherwise the conformer will be lost. 312s @@ -476,164 +370,348 @@ 312s 1 4 1 1 312s 1 5 1 0 312s M END', true)); 312s - mol_to_ctab 312s ------------------------------------------------------------------------ 312s - + 312s - RDKit 2D + 312s - + 312s - 5 4 0 0 0 0 0 0 0 0999 V2000 + 312s - -0.0141 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 312s - 0.8109 0.0553 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0+ 312s - -0.4266 0.7697 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0+ 312s - -0.0141 -0.7697 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0+ 312s - -0.8109 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 312s - 1 2 1 0 + 312s - 1 3 1 0 + 312s - 1 4 1 0 + 312s - 1 5 1 6 + 312s - M END + 312s - 312s -(1 row) 312s - 312s +ERROR: function mol_from_ctab(unknown, boolean) does not exist 312s +LINE 1: select mol_to_ctab(mol_from_ctab('chiral1.mol 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +-- mol_to_ctab() - force v3000. 312s +select mol_to_ctab(mol('CCC'), false, true); 312s +ERROR: function mol(unknown) does not exist 312s +LINE 1: select mol_to_ctab(mol('CCC'), false, true); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +select mol_to_v3kctab(mol('CCC'), false); 312s +ERROR: function mol(unknown) does not exist 312s +LINE 1: select mol_to_v3kctab(mol('CCC'), false); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s select all_values_lt(torsion_fp('c1ccccc1C'::mol),2); 312s - all_values_lt 312s ---------------- 312s - f 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select all_values_lt(torsion_fp('c1ccccc1C'::mol),2); 312s + ^ 312s select all_values_lt(torsion_fp('c1ccccc1C'::mol),3); 312s - all_values_lt 312s ---------------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select all_values_lt(torsion_fp('c1ccccc1C'::mol),3); 312s + ^ 312s select all_values_gt(torsion_fp('c1ccccc1C'::mol),1); 312s - all_values_gt 312s ---------------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select all_values_gt(torsion_fp('c1ccccc1C'::mol),1); 312s + ^ 312s select all_values_gt(torsion_fp('c1ccccc1C'::mol),2); 312s - all_values_gt 312s ---------------- 312s - f 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select all_values_gt(torsion_fp('c1ccccc1C'::mol),2); 312s + ^ 312s select is_valid_mol_pkl('foo'::bytea); 312s - is_valid_mol_pkl 312s ------------------- 312s - f 312s -(1 row) 312s - 312s +ERROR: function is_valid_mol_pkl(bytea) does not exist 312s +LINE 1: select is_valid_mol_pkl('foo'::bytea); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s select is_valid_mol_pkl(mol_to_pkl('c1ccccc1'::mol)); 312s - is_valid_mol_pkl 312s ------------------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select is_valid_mol_pkl(mol_to_pkl('c1ccccc1'::mol)); 312s + ^ 312s select mol_from_pkl(mol_to_pkl('c1ccccc1'::mol)); 312s - mol_from_pkl 312s --------------- 312s - c1ccccc1 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select mol_from_pkl(mol_to_pkl('c1ccccc1'::mol)); 312s + ^ 312s select tanimoto_sml(morganbv_fp('c1ccccn1'::mol),morganbv_fp('c1ccccc1'::mol)); 312s - tanimoto_sml 312s --------------------- 312s - 0.3333333333333333 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select tanimoto_sml(morganbv_fp('c1ccccn1'::mol),morganbv_fp... 312s + ^ 312s select tanimoto_sml(bfp_from_binary_text(bfp_to_binary_text(morganbv_fp('c1ccccn1'::mol))), 312s bfp_from_binary_text(bfp_to_binary_text(morganbv_fp('c1ccccc1'::mol)))); 312s - tanimoto_sml 312s --------------------- 312s - 0.3333333333333333 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: ...nary_text(bfp_to_binary_text(morganbv_fp('c1ccccn1'::mol))), 312s + ^ 312s -- GitHub issue 9 312s 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; 312s - mol 312s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 312s - 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 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: ...1C98C42C24C89C1CC8C4C1C%122C27C4%11C76C65C3CC6C7C4C12'::mol; 312s + ^ 312s -- chiral matching 312s +set rdkit.do_chiral_sss=false; 312s select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 312s - match 312s -------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 312s + ^ 312s select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 312s - match 312s -------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 312s + ^ 312s select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 312s - match 312s -------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 312s + ^ 312s set rdkit.do_chiral_sss=true; 312s select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 312s - match 312s -------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 312s + ^ 312s select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 312s - match 312s -------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 312s + ^ 312s select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 312s - match 312s -------- 312s - f 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 312s + ^ 312s +set rdkit.do_chiral_sss=false; 312s +-- github #2790 312s set rdkit.do_chiral_sss=false; 312s +select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 312s + ^ 312s +select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 312s + ^ 312s +select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 312s + ^ 312s +select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 312s + ^ 312s +select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 312s + ^ 312s +select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 312s + ^ 312s +set rdkit.do_chiral_sss=true; 312s +select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 312s + ^ 312s +select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 312s + ^ 312s +select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 312s + ^ 312s +select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 312s + ^ 312s +select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 312s + ^ 312s +select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 312s + ^ 312s +set rdkit.do_chiral_sss=false; 312s +-- Enhanced stereo 312s +set rdkit.do_chiral_sss=false; 312s +set rdkit.do_enhanced_stereo_sss=false; /* has no effect when do_chiral_sss is false */ 312s +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; 312s +ERROR: type "mol" does not exist 312s +LINE 2: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 312s + ^ 312s +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; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 312s + ^ 312s +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; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 312s + ^ 312s +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; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 312s + ^ 312s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 312s + ^ 312s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 312s + ^ 312s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 312s + ^ 312s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 312s + ^ 312s +set rdkit.do_enhanced_stereo_sss=true; /* has no effect when do_chiral_sss is false */ 312s +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; 312s +ERROR: type "mol" does not exist 312s +LINE 2: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 312s + ^ 312s +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; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 312s + ^ 312s +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; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 312s + ^ 312s +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; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 312s + ^ 312s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 312s + ^ 312s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 312s + ^ 312s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 312s + ^ 312s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 312s + ^ 312s +set rdkit.do_chiral_sss=true; 312s +set rdkit.do_enhanced_stereo_sss=false; 312s +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; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 312s + ^ 312s +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; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 312s + ^ 312s +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; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 312s + ^ 312s +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; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 312s + ^ 312s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 312s + ^ 312s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 312s + ^ 312s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 312s + ^ 312s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 312s + ^ 312s +set rdkit.do_enhanced_stereo_sss=true; /* now we expect to see an effect */ 312s +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; 312s +ERROR: type "mol" does not exist 312s +LINE 2: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 312s + ^ 312s +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; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 312s + ^ 312s +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; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 312s + ^ 312s +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; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 312s + ^ 312s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 312s + ^ 312s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 312s + ^ 312s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 312s + ^ 312s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 312s + ^ 312s +set rdkit.do_chiral_sss=false; 312s +set rdkit.do_enhanced_stereo_sss=false; 312s +-- forcing chiral queries 312s +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); 312s +ERROR: type "mol" does not exist 312s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol,'C[C@@... 312s + ^ 312s +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); 312s +ERROR: type "mol" does not exist 312s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol,'C[C@@... 312s + ^ 312s +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); 312s +ERROR: type "mol" does not exist 312s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol,'C[C@@... 312s + ^ 312s +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); 312s +ERROR: type "mol" does not exist 312s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol,'C[C@@... 312s + ^ 312s -- substructure counts 312s select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol); 312s - substruct_count 312s ------------------ 312s - 1 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol); 312s + ^ 312s select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol,false); 312s - substruct_count 312s ------------------ 312s - 2 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol,false... 312s + ^ 312s +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); 312s +ERROR: type "mol" does not exist 312s +LINE 1: ..._count('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccc... 312s + ^ 312s +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); 312s +ERROR: type "mol" does not exist 312s +LINE 1: ..._count('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccc... 312s + ^ 312s +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); 312s +ERROR: type "mol" does not exist 312s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccc... 312s + ^ 312s +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); 312s +ERROR: type "mol" does not exist 312s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccc... 312s + ^ 312s +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); 312s +ERROR: type "mol" does not exist 312s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccc... 312s + ^ 312s +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); 312s +ERROR: type "mol" does not exist 312s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccc... 312s + ^ 312s -- special queries 312s select 'c1ccc[nH]1'::mol@>mol_from_smiles('c1cccn1[H]') as match; 312s - match 312s -------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'c1ccc[nH]1'::mol@>mol_from_smiles('c1cccn1[H]') as m... 312s + ^ 312s select 'c1cccn1C'::mol@>mol_from_smiles('c1cccn1[H]') as match; 312s - match 312s -------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'c1cccn1C'::mol@>mol_from_smiles('c1cccn1[H]') as mat... 312s + ^ 312s select 'c1ccc[nH]1'::mol@>qmol_from_smiles('c1cccn1[H]') as match; 312s - match 312s -------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'c1ccc[nH]1'::mol@>qmol_from_smiles('c1cccn1[H]') as ... 312s + ^ 312s select 'c1cccn1C'::mol@>qmol_from_smiles('c1cccn1[H]') as match; 312s - match 312s -------- 312s - f 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'c1cccn1C'::mol@>qmol_from_smiles('c1cccn1[H]') as ma... 312s + ^ 312s select 'c1ccc[nH]1'::mol@>mol_from_ctab('query 312s Mrv0541 04021509592D 312s 312s @@ -651,11 +729,9 @@ 312s 3 4 1 0 0 0 0 312s 1 6 1 0 0 0 0 312s M END') as match; 312s - match 312s -------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'c1ccc[nH]1'::mol@>mol_from_ctab('query 312s + ^ 312s select 'c1cccn1C'::mol@>mol_from_ctab('query 312s Mrv0541 04021509592D 312s 312s @@ -673,11 +749,9 @@ 312s 3 4 1 0 0 0 0 312s 1 6 1 0 0 0 0 312s M END') as match; 312s - match 312s -------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'c1cccn1C'::mol@>mol_from_ctab('query 312s + ^ 312s select 'c1ccc[nH]1'::mol@>qmol_from_ctab('query 312s Mrv0541 04021509592D 312s 312s @@ -695,11 +769,9 @@ 312s 3 4 1 0 0 0 0 312s 1 6 1 0 0 0 0 312s M END') as match; 312s - match 312s -------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'c1ccc[nH]1'::mol@>qmol_from_ctab('query 312s + ^ 312s select 'c1cccn1C'::mol@>qmol_from_ctab('query 312s Mrv0541 04021509592D 312s 312s @@ -717,162 +789,358 @@ 312s 3 4 1 0 0 0 0 312s 1 6 1 0 0 0 0 312s M END') as match; 312s - match 312s -------- 312s - f 312s -(1 row) 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'c1cccn1C'::mol@>qmol_from_ctab('query 312s + ^ 312s +-- github #4787: 312s +select mol_to_smarts(qmol_from_ctab('query 312s + Mrv0541 04021509592D 312s + 312s + 6 6 0 0 0 0 999 V2000 312s + -0.2652 0.7248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 312s + -0.9796 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 312s + -0.9796 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 312s + 0.4493 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 312s + 0.4493 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 312s + -0.2652 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 312s + 1 2 1 0 0 0 0 312s + 2 3 2 0 0 0 0 312s + 4 5 2 0 0 0 0 312s + 1 5 1 0 0 0 0 312s + 3 4 1 0 0 0 0 312s + 1 6 1 0 0 0 0 312s +M END')); 312s +ERROR: function qmol_from_ctab(unknown) does not exist 312s +LINE 1: select mol_to_smarts(qmol_from_ctab('query 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +select mol_to_smarts(qmol_from_ctab('query 312s + Mrv0541 04021509592D 312s 312s + 6 6 0 0 0 0 999 V2000 312s + -0.2652 0.7248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 312s + -0.9796 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 312s + -0.9796 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 312s + 0.4493 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 312s + 0.4493 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 312s + -0.2652 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 312s + 1 2 4 0 0 0 0 312s + 2 3 4 0 0 0 0 312s + 4 5 4 0 0 0 0 312s + 1 5 4 0 0 0 0 312s + 3 4 4 0 0 0 0 312s + 1 6 1 0 0 0 0 312s +M END')); 312s +ERROR: function qmol_from_ctab(unknown) does not exist 312s +LINE 1: select mol_to_smarts(qmol_from_ctab('query 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +select mol_to_smarts(qmol_from_ctab('Boronate acid/ester(aryl) 312s + SciTegic12012112112D 312s + 312s + 5 4 0 0 0 0 999 V2000 312s + 1.7243 -2.7324 0.0000 A 0 0 312s + 2.7559 -2.1456 0.0000 C 0 0 312s + 3.7808 -2.7324 0.0000 B 0 0 312s + 4.8057 -2.1456 0.0000 O 0 0 312s + 3.7808 -3.9190 0.0000 O 0 0 312s + 1 2 4 0 0 1 0 312s + 2 3 1 0 312s + 3 4 1 0 312s + 3 5 1 0 312s +M END')); 312s +ERROR: function qmol_from_ctab(unknown) does not exist 312s +LINE 1: select mol_to_smarts(qmol_from_ctab('Boronate acid/ester(ary... 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +select mol_to_smarts(qmol_from_smiles('c:c')); 312s +ERROR: function qmol_from_smiles(unknown) does not exist 312s +LINE 1: select mol_to_smarts(qmol_from_smiles('c:c')); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +select mol_to_smarts(qmol_from_smiles('C1=CC=CC=C1')); 312s +ERROR: function qmol_from_smiles(unknown) does not exist 312s +LINE 1: select mol_to_smarts(qmol_from_smiles('C1=CC=CC=C1')); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s -- mol_adjust_query_properties 312s select 'C1CC1OC'::mol @> 'C1CC1O*'::mol; 312s - ?column? 312s ----------- 312s - f 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1CC1OC'::mol @> 'C1CC1O*'::mol; 312s + ^ 312s select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol); 312s - ?column? 312s ----------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O... 312s + ^ 312s select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol,'{"makeDummiesQueries":false}'); 312s - ?column? 312s ----------- 312s - f 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O... 312s + ^ 312s select 'CC1CC1OC'::mol @> 'C1CC1O*'::mol; 312s - ?column? 312s ----------- 312s - f 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'CC1CC1OC'::mol @> 'C1CC1O*'::mol; 312s + ^ 312s select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol); 312s - ?column? 312s ----------- 312s - f 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1... 312s + ^ 312s select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol,'{"adjustDegree":false}'); 312s - ?column? 312s ----------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1... 312s + ^ 312s select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1CC1CO*'::mol); 312s - ?column? 312s ----------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1... 312s + ^ 312s select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1CC1CO*'::mol,'{"adjustDegreeFlags":"IGNOREDUMMIES"}'); 312s - ?column? 312s ----------- 312s - f 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1... 312s + ^ 312s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol); 312s - ?column? 312s ----------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 312s + ^ 312s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORENONE"}'); 312s - ?column? 312s ----------- 312s - f 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 312s + ^ 312s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNOREALL"}'); 312s - ?column? 312s ----------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 312s + ^ 312s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORECHAINS"}'); 312s - ?column? 312s ----------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 312s + ^ 312s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS"}'); 312s - ?column? 312s ----------- 312s - f 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 312s + ^ 312s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS|IGNORECHAINS"}'); 312s - ?column? 312s ----------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 312s + ^ 312s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol); 312s - ?column? 312s ----------- 312s - f 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 312s + ^ 312s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORENONE"}'); 312s - ?column? 312s ----------- 312s - f 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 312s + ^ 312s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNOREALL"}'); 312s - ?column? 312s ----------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 312s + ^ 312s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORECHAINS"}'); 312s - ?column? 312s ----------- 312s - f 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 312s + ^ 312s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS"}'); 312s - ?column? 312s ----------- 312s - f 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 312s + ^ 312s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS|IGNORECHAINS"}'); 312s - ?column? 312s ----------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 312s + ^ 312s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"bogus"}'); 312s -ERROR: bad which string provided 'BOGUS' 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 312s + ^ 312s select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol); 312s - ?column? 312s ----------- 312s - f 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties... 312s + ^ 312s select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegree":false}'); 312s - ?column? 312s ----------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties... 312s + ^ 312s select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegree":false,"adjustHeavyDegree":true}'); 312s - ?column? 312s ----------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties... 312s + ^ 312s +select mol_to_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::mol)); 312s +ERROR: type "mol" does not exist 312s +LINE 1: ...to_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::mol)); 312s + ^ 312s +select mol_to_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::qmol)); 312s +ERROR: type "qmol" does not exist 312s +LINE 1: ...o_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::qmol)); 312s + ^ 312s -- CXSmiles 312s -SELECT mol_to_smiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:4,5|')); 312s - mol_to_smiles 312s ------------------------------- 312s - C[C@H](F)[C@H](C)[C@@H](C)Br 312s -(1 row) 312s - 312s -SELECT mol_to_cxsmiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:4,5|')); 312s - mol_to_cxsmiles 312s -------------------------------------------- 312s - C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:4,5| 312s -(1 row) 312s - 312s +SELECT mol_to_smiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 312s +ERROR: function mol_from_smiles(unknown) does not exist 312s +LINE 1: SELECT mol_to_smiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H... 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +SELECT mol_to_cxsmiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 312s +ERROR: function mol_from_smiles(unknown) does not exist 312s +LINE 1: SELECT mol_to_cxsmiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@... 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +SELECT mol_to_cxsmarts(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 312s +ERROR: function mol_from_smiles(unknown) does not exist 312s +LINE 1: SELECT mol_to_cxsmarts(mol_from_smiles('C[C@H](F)[C@H](C)[C@... 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +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|')); 312s +ERROR: function qmol_from_smarts(unknown) does not exist 312s +LINE 1: SELECT mol_to_cxsmarts(qmol_from_smarts('C[C@H]([F,Cl,Br])[C... 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +-- CXSmiles from mol_out 312s +SELECT mol_out(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 312s +ERROR: function mol_from_smiles(unknown) does not exist 312s +LINE 1: SELECT mol_out(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br... 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +-- github #3688: bad input to qmol_from_ctab() crashes db 312s +select qmol_from_ctab('a'::cstring,false); 312s +ERROR: function qmol_from_ctab(cstring, boolean) does not exist 312s +LINE 1: select qmol_from_ctab('a'::cstring,false); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +-- github #3689: bad input to qmol_from_smiles() crashes db 312s +select qmol_from_smiles('a'::cstring); 312s +ERROR: function qmol_from_smiles(cstring) does not exist 312s +LINE 1: select qmol_from_smiles('a'::cstring); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +select qmol_from_smiles('C1C'::cstring); 312s +ERROR: function qmol_from_smiles(cstring) does not exist 312s +LINE 1: select qmol_from_smiles('C1C'::cstring); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +-- casting from mol to qmol 312s +select mol_from_smiles('C=C')::qmol; 312s +ERROR: type "qmol" does not exist 312s +LINE 1: select mol_from_smiles('C=C')::qmol; 312s + ^ 312s +-- github #5095: cannot restore molecule 312s +select mol_in('c1cccc'::cstring); 312s +ERROR: function mol_in(cstring) does not exist 312s +LINE 1: select mol_in('c1cccc'::cstring); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +select mol_in('c1cccc1'::cstring); 312s +ERROR: function mol_in(cstring) does not exist 312s +LINE 1: select mol_in('c1cccc1'::cstring); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +select mol_in('c1co(C)cc1'::cstring); 312s +ERROR: function mol_in(cstring) does not exist 312s +LINE 1: select mol_in('c1co(C)cc1'::cstring); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +select mol_in('c1cccc'::cstring); 312s +ERROR: function mol_in(cstring) does not exist 312s +LINE 1: select mol_in('c1cccc'::cstring); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +select mol_in('CN(=O)=O'::cstring); 312s +ERROR: function mol_in(cstring) does not exist 312s +LINE 1: select mol_in('CN(=O)=O'::cstring); 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +select 'CN(=O)=O'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'CN(=O)=O'::mol; 312s + ^ 312s +select 'c1cccc1'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'c1cccc1'::mol; 312s + ^ 312s +select 'c1co(C)cc1'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'c1co(C)cc1'::mol; 312s + ^ 312s +select mol_in('c1cccc1'::cstring) @> '[r5]'::qmol; 312s +ERROR: function mol_in(cstring) does not exist 312s +LINE 1: select mol_in('c1cccc1'::cstring) @> '[r5]'::qmol; 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +select 'c1cccc1'::mol @> '[r5]'::qmol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'c1cccc1'::mol @> '[r5]'::qmol; 312s + ^ 312s +select mol_in('Cc1ccc2c(c1)-n1-c(=O)c=cc(=O)-n-2-c2cc(C)ccc2-1'); 312s +ERROR: function mol_in(unknown) does not exist 312s +LINE 1: select mol_in('Cc1ccc2c(c1)-n1-c(=O)c=cc(=O)-n-2-c2cc(C)ccc2... 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +select 'c1cccc1'::text::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'c1cccc1'::text::mol; 312s + ^ 312s +select 'c1cccc1'::varchar::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'c1cccc1'::varchar::mol; 312s + ^ 312s +select mol_from_smiles('CCN(=O)=O') @> 'CN(=O)=O'; 312s +ERROR: function mol_from_smiles(unknown) does not exist 312s +LINE 1: select mol_from_smiles('CCN(=O)=O') @> 'CN(=O)=O'; 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +-- github #6002: molcmp failure 312s +select mol_cmp(mol_from_ctab(' 312s + Mrv2211 02092314292D 312s + 312s + 5 4 0 0 0 0 999 V2000 312s + 0.0000 3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 312s + 0.7145 4.0145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 312s + 1.4290 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 312s + 1.1270 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 312s + 0.3020 4.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 312s + 1 2 6 0 0 0 0 312s + 2 3 2 0 0 0 0 312s + 2 4 2 0 0 0 0 312s + 2 5 6 0 0 0 0 312s +M END'),mol_from_ctab(' 312s + Mrv2211 02092314292D 312s + 312s + 5 4 0 0 0 0 999 V2000 312s + 0.0000 3.6020 0.0000dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 312s O 0 0 0 0 0 0 0 0 0 0 0 0 312s + 0.7145 4.0145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 312s + 1.4290 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 312s + 1.1270 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 312s + 0.3020 4.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 312s + 1 2 6 0 0 0 0 312s + 2 3 2 0 0 0 0 312s + 2 4 2 0 0 0 0 312s + 2 5 6 0 0 0 0 312s +M END')); 312s +ERROR: function mol_from_ctab(unknown) does not exist 312s +LINE 1: select mol_cmp(mol_from_ctab(' 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s +-- mol properties being properly serialized 312s +select 'COC1=NNC=C1 |LN:1:1.3|'::mol; 312s +ERROR: type "mol" does not exist 312s +LINE 1: select 'COC1=NNC=C1 |LN:1:1.3|'::mol; 312s + ^ 312s +-- bond properties all preserved 312s +select mol_to_v3kctab(mol_from_ctab(' 312s + Mrv2211 09062306242D 312s + 312s + 0 0 0 0 0 999 V3000 312s +M V30 BEGIN CTAB 312s +M V30 COUNTS 5 3 0 0 0 312s +M V30 BEGIN ATOM 312s +M V30 1 C -7.7917 4.0833 0 0 312s +M V30 2 C -6.458 4.8533 0 0 312s +M V30 3 C -5.1243 4.0833 0 0 312s +M V30 4 * -6.458 4.34 0 0 312s +M V30 5 C -5.303 6.3405 0 0 312s +M V30 END ATOM 312s +M V30 BEGIN BOND 312s +M V30 1 1 1 2 312s +M V30 2 2 2 3 312s +M V30 3 1 4 5 ENDPTS=(3 1 2 3) ATTACH=ANY 312s +M V30 END BOND 312s +M V30 END CTAB 312s +M END')); 312s +ERROR: function mol_from_ctab(unknown) does not exist 312s +LINE 1: select mol_to_v3kctab(mol_from_ctab(' 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s diff -U3 /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/props.out /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/props.out 312s --- /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/props.out 2023-12-05 19:34:32.000000000 +0000 312s +++ /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/props.out 2024-11-14 03:59:45.127837532 +0000 312s @@ -1,341 +1,228 @@ 312s SET extra_float_digits=0; 312s SELECT mol_amw('c1ccccc1'::mol) mol_amw; 312s - mol_amw 312s ---------- 312s - 78.114 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_amw('c1ccccc1'::mol) mol_amw; 312s + ^ 312s SELECT mol_exactmw('c1ccccc1'::mol) mol_exactmw; 312s - mol_exactmw 312s -------------- 312s - 78.047 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_exactmw('c1ccccc1'::mol) mol_exactmw; 312s + ^ 312s SELECT mol_logp('c1ccccc1'::mol) mol_logp; 312s - mol_logp 312s ----------- 312s - 1.6866 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_logp('c1ccccc1'::mol) mol_logp; 312s + ^ 312s SELECT mol_hba('c1ccccc1'::mol) mol_hba; 312s - mol_hba 312s ---------- 312s - 0 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_hba('c1ccccc1'::mol) mol_hba; 312s + ^ 312s SELECT mol_hbd('c1ccccc1'::mol) mol_hbd; 312s - mol_hbd 312s ---------- 312s - 0 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_hbd('c1ccccc1'::mol) mol_hbd; 312s + ^ 312s SELECT mol_hba('c1ccncc1'::mol) mol_hba; 312s - mol_hba 312s ---------- 312s - 1 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_hba('c1ccncc1'::mol) mol_hba; 312s + ^ 312s SELECT mol_hbd('c1ccncc1'::mol) mol_hbd; 312s - mol_hbd 312s ---------- 312s - 0 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_hbd('c1ccncc1'::mol) mol_hbd; 312s + ^ 312s SELECT mol_hbd('c1ccncc1O'::mol) mol_hbd; 312s - mol_hbd 312s ---------- 312s - 1 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_hbd('c1ccncc1O'::mol) mol_hbd; 312s + ^ 312s SELECT mol_hba('c1ccncc1O'::mol) mol_hba; 312s - mol_hba 312s ---------- 312s - 2 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_hba('c1ccncc1O'::mol) mol_hba; 312s + ^ 312s SELECT mol_logp('c1ccncc1O'::mol) mol_logp; 312s - mol_logp 312s ----------- 312s - 0.7872 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_logp('c1ccncc1O'::mol) mol_logp; 312s + ^ 312s SELECT mol_chi0n('c1ccccc1O'::mol) v; 312s - v 312s ---------- 312s - 3.83396 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_chi0n('c1ccccc1O'::mol) v; 312s + ^ 312s SELECT mol_chi1n('c1ccccc1O'::mol) v; 312s - v 312s ---------- 312s - 2.13429 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_chi1n('c1ccccc1O'::mol) v; 312s + ^ 312s SELECT mol_chi2n('c1ccccc1O'::mol) v; 312s - v 312s ---------- 312s - 1.33555 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_chi2n('c1ccccc1O'::mol) v; 312s + ^ 312s SELECT mol_chi3n('c1ccccc1O'::mol) v; 312s - v 312s ----------- 312s - 0.756194 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_chi3n('c1ccccc1O'::mol) v; 312s + ^ 312s SELECT mol_chi4n('c1ccccc1O'::mol) v; 312s - v 312s ----------- 312s - 0.427994 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_chi4n('c1ccccc1O'::mol) v; 312s + ^ 312s SELECT mol_chi0v('c1ccccc1O'::mol) v; 312s - v 312s ---------- 312s - 3.83396 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_chi0v('c1ccccc1O'::mol) v; 312s + ^ 312s SELECT mol_chi1v('c1ccccc1O'::mol) v; 312s - v 312s ---------- 312s - 2.13429 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_chi1v('c1ccccc1O'::mol) v; 312s + ^ 312s SELECT mol_chi2v('c1ccccc1O'::mol) v; 312s - v 312s ---------- 312s - 1.33555 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_chi2v('c1ccccc1O'::mol) v; 312s + ^ 312s SELECT mol_chi3v('c1ccccc1O'::mol) v; 312s - v 312s ----------- 312s - 0.756194 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_chi3v('c1ccccc1O'::mol) v; 312s + ^ 312s SELECT mol_chi4v('c1ccccc1O'::mol) v; 312s - v 312s ----------- 312s - 0.427994 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_chi4v('c1ccccc1O'::mol) v; 312s + ^ 312s SELECT mol_kappa1('C12CC2C3CC13'::mol) v; 312s - v 312s ---------- 312s - 2.34375 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_kappa1('C12CC2C3CC13'::mol) v; 312s + ^ 312s SELECT mol_kappa2('CC(C)C1CCC(C)CCC1'::mol) v; 312s - v 312s ---------- 312s - 4.13265 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_kappa2('CC(C)C1CCC(C)CCC1'::mol) v; 312s + ^ 312s SELECT mol_kappa3('CC(C)C1CCC(C)CCC1'::mol) v; 312s - v 312s ---------- 312s - 2.84444 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_kappa3('CC(C)C1CCC(C)CCC1'::mol) v; 312s + ^ 312s SELECT mol_numspiroatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 312s - v 312s ---- 312s - 1 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_numspiroatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 312s + ^ 312s SELECT mol_numbridgeheadatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 312s - v 312s ---- 312s - 2 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: ...ELECT mol_numbridgeheadatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 312s + ^ 312s SELECT mol_numspiroatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 312s - v 312s ---- 312s - 0 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_numspiroatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 312s + ^ 312s SELECT mol_numbridgeheadatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 312s - v 312s ---- 312s - 2 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: ...ECT mol_numbridgeheadatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 312s + ^ 312s SELECT mol_phi('CC(C)(C)C(C)C'::mol) v; 312s - v 312s ---------- 312s - 1.85185 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_phi('CC(C)(C)C(C)C'::mol) v; 312s + ^ 312s SELECT mol_hallkieralpha('CC(O)(C)C(C)C'::mol) v; 312s - v 312s -------- 312s - -0.04 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_hallkieralpha('CC(O)(C)C(C)C'::mol) v; 312s + ^ 312s SELECT mol_numamidebonds('O=C(C)NC'::mol) v; 312s - v 312s ---- 312s - 1 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_numamidebonds('O=C(C)NC'::mol) v; 312s + ^ 312s -- Mol formula tests - SQL equivalents of tests in testMolDescriptors.py. 312s select mol_formula('[2H]C([3H])O'::mol); 312s - mol_formula 312s -------------- 312s - CH4O 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select mol_formula('[2H]C([3H])O'::mol); 312s + ^ 312s -- separateIsotopes = true 312s select mol_formula('[2H]C([3H])O'::mol, true); 312s - mol_formula 312s -------------- 312s - CH2DTO 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select mol_formula('[2H]C([3H])O'::mol, true); 312s + ^ 312s -- abbreviateHIsotopes = false 312s select mol_formula('[2H]C([3H])O'::mol, true, false); 312s - mol_formula 312s --------------- 312s - CH2[2H][3H]O 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select mol_formula('[2H]C([3H])O'::mol, true, false); 312s + ^ 312s -- 312s select mol_formula('[2H][13CH2]CO'::mol); 312s - mol_formula 312s -------------- 312s - C2H6O 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select mol_formula('[2H][13CH2]CO'::mol); 312s + ^ 312s select mol_formula('[2H][13CH2]CO'::mol, true); 312s - mol_formula 312s -------------- 312s - C[13C]H5DO 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select mol_formula('[2H][13CH2]CO'::mol, true); 312s + ^ 312s select mol_formula('[2H][13CH2]CO'::mol, true, false); 312s - mol_formula 312s ---------------- 312s - C[13C]H5[2H]O 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: select mol_formula('[2H][13CH2]CO'::mol, true, false); 312s + ^ 312s -- 312s SELECT mol_numrotatablebonds('CCC'::mol) mol_numrotatablebonds; 312s - mol_numrotatablebonds 312s ------------------------ 312s - 0 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_numrotatablebonds('CCC'::mol) mol_numrotatablebon... 312s + ^ 312s SELECT mol_numrotatablebonds('CCCC'::mol) mol_numrotatablebonds; 312s - mol_numrotatablebonds 312s ------------------------ 312s - 1 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_numrotatablebonds('CCCC'::mol) mol_numrotatablebo... 312s + ^ 312s -- mol_from_smiles() shouldn't be necessary, but there's an RDKit bug (#5104) 312s SELECT mol_numrotatablebonds(mol_from_smiles('c1ccccc1c1ccc(CCC)cc1')) mol_numrotatablebonds; 312s - mol_numrotatablebonds 312s ------------------------ 312s - 3 312s -(1 row) 312s - 312s +ERROR: function mol_from_smiles(unknown) does not exist 312s +LINE 1: SELECT mol_numrotatablebonds(mol_from_smiles('c1ccccc1c1ccc(... 312s + ^ 312s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 312s SELECT mol_numheavyatoms('CCC'::mol) val; 312s - val 312s ------ 312s - 3 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_numheavyatoms('CCC'::mol) val; 312s + ^ 312s SELECT mol_numatoms('CCC'::mol) val; 312s - val 312s ------ 312s - 11 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_numatoms('CCC'::mol) val; 312s + ^ 312s SELECT mol_numheteroatoms('CCC'::mol) val; 312s - val 312s ------ 312s - 0 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_numheteroatoms('CCC'::mol) val; 312s + ^ 312s SELECT mol_numheteroatoms('CCO'::mol) val; 312s - val 312s ------ 312s - 1 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_numheteroatoms('CCO'::mol) val; 312s + ^ 312s SELECT mol_tpsa('CCC'::mol) val; 312s - val 312s ------ 312s - 0 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_tpsa('CCC'::mol) val; 312s + ^ 312s SELECT mol_tpsa('CCO'::mol) val; 312s - val 312s -------- 312s - 20.23 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_tpsa('CCO'::mol) val; 312s + ^ 312s SELECT mol_labuteasa('CCC'::mol) val; 312s - val 312s ---------- 312s - 21.4691 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_labuteasa('CCC'::mol) val; 312s + ^ 312s SELECT mol_numrings('CCC'::mol) val; 312s - val 312s ------ 312s - 0 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_numrings('CCC'::mol) val; 312s + ^ 312s SELECT mol_numrings('C1CC1'::mol) val; 312s - val 312s ------ 312s - 1 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_numrings('C1CC1'::mol) val; 312s + ^ 312s SELECT mol_murckoscaffold('c1ccccc1CCC'::mol) val; 312s - val 312s ----------- 312s - c1ccccc1 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_murckoscaffold('c1ccccc1CCC'::mol) val; 312s + ^ 312s SELECT mol_murckoscaffold('CSC(C)=O'::mol) is NULL; 312s - ?column? 312s ----------- 312s - t 312s -(1 row) 312s - 312s +ERROR: type "mol" does not exist 312s +LINE 1: SELECT mol_murckoscaffold('CSC(C)=O'::mol) is NULL; 312s + ^ 312s SELECT substring(mol_to_svg('CCO'::mol)::text,1,120) svg; 312s - svg 312s ---------------------------------------------- 312s - + 312s - + 312s - + 312s - = 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 312s - count 312s -------- 312s - 742 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE 312s + ^ 312s SELECT count(*) FROM pgmol WHERE 312s m > 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 312s - count 312s -------- 312s - 742 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE 312s + ^ 312s SET enable_indexscan=on; 312s SET enable_bitmapscan=on; 312s SET enable_seqscan=off; 312s SELECT * FROM pgmol WHERE 312s m = 'Clc1nccnc1NN=Cc1ccc(Br)cc1'; 312s - id | m 312s ----------+---------------------------- 312s - 2842150 | Clc1nccnc1NN=Cc1ccc(Br)cc1 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT * FROM pgmol WHERE 312s + ^ 312s SELECT count(*) FROM pgmol WHERE 312s m < 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 312s - count 312s -------- 312s - 258 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE 312s + ^ 312s SELECT count(*) FROM pgmol WHERE 312s m <= 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 312s - count 312s -------- 312s - 258 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE 312s + ^ 312s SELECT count(*) FROM pgmol WHERE 312s m = 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 312s - count 312s -------- 312s - 0 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE 312s + ^ 312s SELECT count(*) FROM pgmol WHERE 312s m >= 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 312s - count 312s -------- 312s - 742 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE 312s + ^ 312s SELECT count(*) FROM pgmol WHERE 312s m > 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 312s - count 312s -------- 312s - 742 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE 312s + ^ 312s SET enable_indexscan=on; 312s SET enable_bitmapscan=on; 312s SET enable_seqscan=on; 312s DROP INDEX molidx; 312s +ERROR: index "molidx" does not exist 312s CREATE INDEX fpidx ON pgbfp (f); 312s +ERROR: relation "pgbfp" does not exist 312s SET enable_indexscan=off; 312s SET enable_bitmapscan=off; 312s SET enable_seqscan=on; 312s SELECT * FROM pgbfp WHERE 312s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 312s - id | f | maccsf 312s -----+---+-------- 312s -(0 rows) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 1: SELECT * FROM pgbfp WHERE 312s + ^ 312s SELECT count(*) FROM pgbfp WHERE 312s f < rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 312s - count 312s -------- 312s - 31 312s -(1 row) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 1: SELECT count(*) FROM pgbfp WHERE 312s + ^ 312s SELECT count(*) FROM pgbfp WHERE 312s f <= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 312s - count 312s -------- 312s - 31 312s -(1 row) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 1: SELECT count(*) FROM pgbfp WHERE 312s + ^ 312s SELECT count(*) FROM pgbfp WHERE 312s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 312s - count 312s -------- 312s - 0 312s -(1 row) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 1: SELECT count(*) FROM pgbfp WHERE 312s + ^ 312s SELECT count(*) FROM pgbfp WHERE 312s f >= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 312s - count 312s -------- 312s - 969 312s -(1 row) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 1: SELECT count(*) FROM pgbfp WHERE 312s + ^ 312s SELECT count(*) FROM pgbfp WHERE 312s f > rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 312s - count 312s -------- 312s - 969 312s -(1 row) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 1: SELECT count(*) FROM pgbfp WHERE 312s + ^ 312s SET enable_indexscan=on; 312s SET enable_bitmapscan=on; 312s SET enable_seqscan=off; 312s SELECT * FROM pgbfp WHERE 312s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 312s - id | f | maccsf 312s -----+---+-------- 312s -(0 rows) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 1: SELECT * FROM pgbfp WHERE 312s + ^ 312s SELECT count(*) FROM pgbfp WHERE 312s f < rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 312s - count 312s -------- 312s - 31 312s -(1 row) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 1: SELECT count(*) FROM pgbfp WHERE 312s + ^ 312s SELECT count(*) FROM pgbfp WHERE 312s f <= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 312s - count 312s -------- 312s - 31 312s -(1 row) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 1: SELECT count(*) FROM pgbfp WHERE 312s + ^ 312s SELECT count(*) FROM pgbfp WHERE 312s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 312s - count 312s -------- 312s - 0 312s -(1 row) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 1: SELECT count(*) FROM pgbfp WHERE 312s + ^ 312s SELECT count(*) FROM pgbfp WHERE 312s f >= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 312s - count 312s -------- 312s - 969 312s -(1 row) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 1: SELECT count(*) FROM pgbfp WHERE 312s + ^ 312s SELECT count(*) FROM pgbfp WHERE 312s f > rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 312s - count 312s -------- 312s - 969 312s -(1 row) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 1: SELECT count(*) FROM pgbfp WHERE 312s + ^ 312s SET enable_indexscan=on; 312s SET enable_bitmapscan=on; 312s SET enable_seqscan=on; 312s DROP INDEX fpidx; 312s +ERROR: index "fpidx" does not exist 312s CREATE INDEX fpidx ON pgsfp (f); 312s +ERROR: relation "pgsfp" does not exist 312s SET enable_indexscan=off; 312s SET enable_bitmapscan=off; 312s SET enable_seqscan=on; 312s SELECT * FROM pgsfp WHERE 312s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 312s - id | f 312s -----+--- 312s -(0 rows) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 1: SELECT * FROM pgsfp WHERE 312s + ^ 312s SELECT count(*) FROM pgsfp WHERE 312s f < morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 312s - count 312s -------- 312s - 55 312s -(1 row) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 1: SELECT count(*) FROM pgsfp WHERE 312s + ^ 312s SELECT count(*) FROM pgsfp WHERE 312s f <= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 312s - count 312s -------- 312s - 55 312s -(1 row) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 1: SELECT count(*) FROM pgsfp WHERE 312s + ^ 312s SELECT count(*) FROM pgsfp WHERE 312s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 312s - count 312s -------- 312s - 0 312s -(1 row) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 1: SELECT count(*) FROM pgsfp WHERE 312s + ^ 312s SELECT count(*) FROM pgsfp WHERE 312s f >= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 312s - count 312s -------- 312s - 945 312s -(1 row) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 1: SELECT count(*) FROM pgsfp WHERE 312s + ^ 312s SELECT count(*) FROM pgsfp WHERE 312s f > morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 312s - count 312s -------- 312s - 945 312s -(1 row) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 1: SELECT count(*) FROM pgsfp WHERE 312s + ^ 312s SET enable_indexscan=on; 312s SET enable_bitmapscan=on; 312s SET enable_seqscan=off; 312s SELECT * FROM pgsfp WHERE 312s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 312s - id | f 312s -----+--- 312s -(0 rows) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 1: SELECT * FROM pgsfp WHERE 312s + ^ 312s SELECT count(*) FROM pgsfp WHERE 312s f < morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 312s - count 312s -------- 312s - 55 312s -(1 row) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 1: SELECT count(*) FROM pgsfp WHERE 312s + ^ 312s SELECT count(*) FROM pgsfp WHERE 312s f <= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 312s - count 312s -------- 312s - 55 312s -(1 row) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 1: SELECT count(*) FROM pgsfp WHERE 312s + ^ 312s SELECT count(*) FROM pgsfp WHERE 312s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 312s - count 312s -------- 312s - 0 312s -(1 row) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 1: SELECT count(*) FROM pgsfp WHERE 312s + ^ 312s SELECT count(*) FROM pgsfp WHERE 312s f >= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 312s - count 312s -------- 312s - 945 312s -(1 row) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 1: SELECT count(*) FROM pgsfp WHERE 312s + ^ 312s SELECT count(*) FROM pgsfp WHERE 312s f > morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 312s - count 312s -------- 312s - 945 312s -(1 row) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 1: SELECT count(*) FROM pgsfp WHERE 312s + ^ 312s SET enable_indexscan=on; 312s SET enable_bitmapscan=on; 312s SET enable_seqscan=on; 312s DROP INDEX fpidx; 312s +ERROR: index "fpidx" does not exist 312s diff -U3 /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/molgist.out /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/molgist.out 312s --- /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/molgist.out 2023-12-05 19:34:32.000000000 +0000 312s +++ /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/molgist.out 2024-11-14 03:59:45.205838095 +0000 312s @@ -1,216 +1,177 @@ 312s CREATE INDEX molidx ON pgmol USING gist (m); 312s +ERROR: relation "pgmol" does not exist 312s SET rdkit.tanimoto_threshold = 0.8; 312s SET rdkit.dice_threshold = 0.8; 312s SET enable_indexscan=off; 312s SET enable_bitmapscan=off; 312s SET enable_seqscan=on; 312s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 312s - count 312s -------- 312s - 901 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 312s + ^ 312s SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 312s - count 312s -------- 312s - 245 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 312s + ^ 312s SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 312s - count 312s -------- 312s - 901 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 312s + ^ 312s SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 312s - count 312s -------- 312s - 245 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 312s + ^ 312s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 312s - count 312s -------- 312s - 141 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 312s + ^ 312s SET enable_indexscan=on; 312s SET enable_bitmapscan=on; 312s SET enable_seqscan=off; 312s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 312s - count 312s -------- 312s - 901 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 312s + ^ 312s SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 312s - count 312s -------- 312s - 245 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 312s + ^ 312s SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 312s - count 312s -------- 312s - 901 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 312s + ^ 312s SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 312s - count 312s -------- 312s - 245 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 312s + ^ 312s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 312s - count 312s -------- 312s - 141 312s -(1 row) 312s - 312s +ERROR: relation "pgmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 312s + ^ 312s SET enable_indexscan=on; 312s SET enable_bitmapscan=on; 312s SET enable_seqscan=on; 312s DROP INDEX molidx; 312s +ERROR: index "molidx" does not exist 312s -- ############################### 312s -- github issue #525 312s CREATE TABLE chemblmol (molregno int, m mol); 312s +ERROR: type "mol" does not exist 312s +LINE 1: CREATE TABLE chemblmol (molregno int, m mol); 312s + ^ 312s \copy chemblmol from 'data/chembl20_100.csv' (format csv) 312s +ERROR: relation "chemblmol" does not exist 312s CREATE INDEX mol_idx2 ON chemblmol using gist(m); 312s +ERROR: relation "chemblmol" does not exist 312s select * into chemblmol2 from chemblmol order by molregno asc limit 10; 312s +ERROR: relation "chemblmol" does not exist 312s +LINE 1: select * into chemblmol2 from chemblmol order by molregno as... 312s + ^ 312s CREATE INDEX mol_idx22 ON chemblmol2 using gist(m); 312s +ERROR: relation "chemblmol2" does not exist 312s -- start with a direct seq scan to verify that there is a result 312s SET enable_indexscan=off; 312s SET enable_bitmapscan=off; 312s SET enable_seqscan=on; 312s select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl'::mol; 312s - count 312s -------- 312s - 1 312s -(1 row) 312s - 312s +ERROR: relation "chemblmol" does not exist 312s +LINE 1: select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH... 312s + ^ 312s select count(*) from chemblmol join chemblmol2 using (m); 312s - count 312s -------- 312s - 10 312s -(1 row) 312s - 312s +ERROR: relation "chemblmol" does not exist 312s +LINE 1: select count(*) from chemblmol join chemblmol2 using (m); 312s + ^ 312s set rdkit.do_chiral_sss=true; 312s select count(*) from chemblmol c2 join chemblmol using (m); 312s - count 312s -------- 312s - 100 312s -(1 row) 312s - 312s +ERROR: relation "chemblmol" does not exist 312s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 312s + ^ 312s set rdkit.do_chiral_sss=false; 312s select count(*) from chemblmol c2 join chemblmol using (m); 312s - count 312s -------- 312s - 104 312s -(1 row) 312s - 312s +ERROR: relation "chemblmol" does not exist 312s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 312s + ^ 312s -- now enable the index to trigger the bug: 312s SET enable_indexscan=on; 312s SET enable_bitmapscan=off; 312s SET enable_seqscan=on; 312s select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl'::mol; 312s - count 312s -------- 312s - 1 312s -(1 row) 312s - 312s +ERROR: relation "chemblmol" does not exist 312s +LINE 1: select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH... 312s + ^ 312s select count(*) from chemblmol join chemblmol2 using (m); 312s - count 312s -------- 312s - 10 312s -(1 row) 312s - 312s +ERROR: relation "chemblmol" does not exist 312s +LINE 1: select count(*) from chemblmol join chemblmol2 using (m); 312s + ^ 312s set rdkit.do_chiral_sss=true; 312s select count(*) from chemblmol c2 join chemblmol using (m); 312s - count 312s -------- 312s - 100 312s -(1 row) 312s - 312s +ERROR: relation "chemblmol" does not exist 312s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 312s + ^ 312s set rdkit.do_chiral_sss=false; 312s select count(*) from chemblmol c2 join chemblmol using (m); 312s - count 312s -------- 312s - 104 312s -(1 row) 312s - 312s +ERROR: relation "chemblmol" does not exist 312s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 312s + ^ 312s -- build index on qmols 312s CREATE TABLE pgqmol (id int, m qmol); 312s +ERROR: type "qmol" does not exist 312s +LINE 1: CREATE TABLE pgqmol (id int, m qmol); 312s + ^ 312s \copy pgqmol from 'data/qmol_data' 312s +ERROR: relation "pgqmol" does not exist 312s CREATE INDEX molidx ON pgqmol USING gist (m); 312s +ERROR: relation "pgqmol" does not exist 312s SET rdkit.tanimoto_threshold = 0.8; 312s SET rdkit.dice_threshold = 0.8; 312s SET enable_indexscan=off; 312s SET enable_bitmapscan=off; 312s SET enable_seqscan=on; 312s SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 312s - count 312s -------- 312s - 2 312s -(1 row) 312s - 312s +ERROR: relation "pgqmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 312s + ^ 312s SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 312s - count 312s -------- 312s - 5 312s -(1 row) 312s - 312s +ERROR: relation "pgqmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 312s + ^ 312s SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 312s - count 312s -------- 312s - 2 312s -(1 row) 312s - 312s +ERROR: relation "pgqmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 312s + ^ 312s SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 312s - count 312s -------- 312s - 5 312s -(1 row) 312s - 312s +ERROR: relation "pgqmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 312s + ^ 312s SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 312s - count 312s -------- 312s - 5 312s -(1 row) 312s - 312s +ERROR: relation "pgqmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 312s + ^ 312s SET enable_indexscan=on; 312s SET enable_bitmapscan=on; 312s SET enable_seqscan=off; 312s SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 312s - count 312s -------- 312s - 2 312s -(1 row) 312s - 312s +ERROR: relation "pgqmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 312s + ^ 312s SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 312s - count 312s -------- 312s - 5 312s -(1 row) 312s - 312s +ERROR: relation "pgqmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 312s + ^ 312s SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 312s - count 312s -------- 312s - 2 312s -(1 row) 312s - 312s +ERROR: relation "pgqmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 312s + ^ 312s SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 312s - count 312s -------- 312s - 5 312s -(1 row) 312s - 312s +ERROR: relation "pgqmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 312s + ^ 312s SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 312s - count 312s -------- 312s - 5 312s -(1 row) 312s - 312s +ERROR: relation "pgqmol" does not exist 312s +LINE 1: SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 312s + ^ 312s SET enable_indexscan=on; 312s SET enable_bitmapscan=on; 312s SET enable_seqscan=on; 312s DROP INDEX molidx; 312s +ERROR: index "molidx" does not exist 312s diff -U3 /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/bfpgist-91.out /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/bfpgist-91.out 312s --- /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/bfpgist-91.out 2023-12-05 19:34:32.000000000 +0000 312s +++ /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/bfpgist-91.out 2024-11-14 03:59:45.233838297 +0000 312s @@ -1,6 +1,8 @@ 312s SET extra_float_digits=0; 312s CREATE INDEX fpidx ON pgbfp USING gist (f); 312s +ERROR: relation "pgbfp" does not exist 312s CREATE INDEX maccsfpidx ON pgbfp USING gist (maccsf); 312s +ERROR: relation "pgbfp" does not exist 312s SET rdkit.tanimoto_threshold = 0.5; 312s SET rdkit.dice_threshold = 0.6; 312s SET enable_indexscan=off; 312s @@ -12,39 +14,27 @@ 312s pgbfp 312s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 312s ORDER BY sml DESC, id limit 10; 312s - id | sml 312s -----+----- 312s -(0 rows) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 4: pgbfp 312s + ^ 312s SELECT 312s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 312s FROM 312s pgbfp 312s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 312s ORDER BY sml DESC, id limit 10; 312s - id | sml 312s ---------+------------------- 312s - 698576 | 0.604972375690608 312s -(1 row) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 4: pgbfp 312s + ^ 312s SELECT 312s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 312s FROM 312s pgbfp 312s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 312s ORDER BY sml DESC, id limit 10; 312s - id | sml 312s -----------+------------------- 312s - 2055076 | 0.740740740740741 312s - 5281628 | 0.65625 312s - 10560368 | 0.571428571428571 312s - 755497 | 0.527777777777778 312s - 718644 | 0.526315789473684 312s - 902176 | 0.516129032258065 312s - 687554 | 0.5 312s - 1380883 | 0.5 312s -(8 rows) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 4: pgbfp 312s + ^ 312s SET enable_indexscan=on; 312s SET enable_bitmapscan=on; 312s SET enable_seqscan=off; 312s @@ -54,39 +44,27 @@ 312s pgbfp 312s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 312s ORDER BY sml DESC, id limit 10; 312s - id | sml 312s -----+----- 312s -(0 rows) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 4: pgbfp 312s + ^ 312s SELECT 312s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 312s FROM 312s pgbfp 312s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 312s ORDER BY sml DESC, id limit 10; 312s - id | sml 312s ---------+------------------- 312s - 698576 | 0.604972375690608 312s -(1 row) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 4: pgbfp 312s + ^ 312s SELECT 312s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 312s FROM 312s pgbfp 312s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 312s ORDER BY sml DESC, id limit 10; 312s - id | sml 312s -----------+------------------- 312s - 2055076 | 0.740740740740741 312s - 5281628 | 0.65625 312s - 10560368 | 0.571428571428571 312s - 755497 | 0.527777777777778 312s - 718644 | 0.526315789473684 312s - 902176 | 0.516129032258065 312s - 687554 | 0.5 312s - 1380883 | 0.5 312s -(8 rows) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 4: pgbfp 312s + ^ 312s SET enable_indexscan=on; 312s SET enable_bitmapscan=on; 312s SET enable_seqscan=on; 312s @@ -96,27 +74,19 @@ 312s pgbfp 312s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 312s ORDER BY rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) <%> f,id limit 10; 312s - id | sml 312s -----+----- 312s -(0 rows) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 4: pgbfp 312s + ^ 312s SELECT 312s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 312s FROM 312s pgbfp 312s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 312s ORDER BY sml DESC, id limit 10; 312s - id | sml 312s -----------+------------------- 312s - 2055076 | 0.740740740740741 312s - 5281628 | 0.65625 312s - 10560368 | 0.571428571428571 312s - 755497 | 0.527777777777778 312s - 718644 | 0.526315789473684 312s - 902176 | 0.516129032258065 312s - 687554 | 0.5 312s - 1380883 | 0.5 312s -(8 rows) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 4: pgbfp 312s + ^ 312s DROP INDEX fpidx; 312s +ERROR: index "fpidx" does not exist 312s DROP INDEX maccsfpidx; 312s +ERROR: index "maccsfpidx" does not exist 312s diff -U3 /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/bfpgin.out /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/bfpgin.out 312s --- /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/bfpgin.out 2024-11-14 03:58:27.000000000 +0000 312s +++ /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/bfpgin.out 2024-11-14 03:59:45.264838521 +0000 312s @@ -1,5 +1,7 @@ 312s CREATE INDEX fpidx ON pgbfp USING gin (f); 312s +ERROR: relation "pgbfp" does not exist 312s CREATE INDEX maccsfpidx ON pgbfp USING gin (maccsf); 312s +ERROR: relation "pgbfp" does not exist 312s SET rdkit.tanimoto_threshold = 0.5; 312s SET rdkit.dice_threshold = 0.6; 312s SET extra_float_digits=0; 312s @@ -12,39 +14,27 @@ 312s pgbfp 312s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 312s ORDER BY sml DESC, id limit 10; 312s - id | sml 312s -----+----- 312s -(0 rows) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 4: pgbfp 312s + ^ 312s SELECT 312s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 312s FROM 312s pgbfp 312s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 312s ORDER BY sml DESC, id limit 10; 312s - id | sml 312s ---------+------------------- 312s - 698576 | 0.604972375690608 312s -(1 row) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 4: pgbfp 312s + ^ 312s SELECT 312s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 312s FROM 312s pgbfp 312s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 312s ORDER BY sml DESC, id limit 10; 312s - id | sml 312s -----------+------------------- 312s - 2055076 | 0.740740740740741 312s - 5281628 | 0.65625 312s - 10560368 | 0.571428571428571 312s - 755497 | 0.527777777777778 312s - 718644 | 0.526315789473684 312s - 902176 | 0.516129032258065 312s - 687554 | 0.5 312s - 1380883 | 0.5 312s -(8 rows) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 4: pgbfp 312s + ^ 312s SET enable_indexscan=on; 312s SET enable_bitmapscan=on; 312s SET enable_seqscan=off; 312s @@ -54,39 +44,27 @@ 312s pgbfp 312s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 312s ORDER BY sml DESC, id limit 10; 312s - id | sml 312s -----+----- 312s -(0 rows) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 4: pgbfp 312s + ^ 312s SELECT 312s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 312s FROM 312s pgbfp 312s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 312s ORDER BY sml DESC, id limit 10; 312s - id | sml 312s ---------+------------------- 312s - 698576 | 0.604972375690608 312s -(1 row) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 4: pgbfp 312s + ^ 312s SELECT 312s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 312s FROM 312s pgbfp 312s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 312s ORDER BY sml DESC, id limit 10; 312s - id | sml 312s -----------+------------------- 312s - 2055076 | 0.740740740740741 312s - 5281628 | 0.65625 312s - 10560368 | 0.571428571428571 312s - 755497 | 0.527777777777778 312s - 718644 | 0.526315789473684 312s - 902176 | 0.516129032258065 312s - 687554 | 0.5 312s - 1380883 | 0.5 312s -(8 rows) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 4: pgbfp 312s + ^ 312s SET enable_indexscan=on; 312s SET enable_bitmapscan=on; 312s SET enable_seqscan=on; 312s @@ -96,17 +74,10 @@ 312s pgbfp 312s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 312s ORDER BY sml DESC, id limit 10; 312s - id | sml 312s -----------+------------------- 312s - 2055076 | 0.740740740740741 312s - 5281628 | 0.65625 312s - 10560368 | 0.571428571428571 312s - 755497 | 0.527777777777778 312s - 718644 | 0.526315789473684 312s - 902176 | 0.516129032258065 312s - 687554 | 0.5 312s - 1380883 | 0.5 312s -(8 rows) 312s - 312s +ERROR: relation "pgbfp" does not exist 312s +LINE 4: pgbfp 312s + ^ 312s DROP INDEX fpidx; 312s +ERROR: index "fpidx" does not exist 312s DROP INDEX maccsfpidx; 312s +ERROR: index "maccsfpidx" does not exist 312s diff -U3 /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/sfpgist.out /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/sfpgist.out 312s --- /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/sfpgist.out 2023-12-05 19:34:32.000000000 +0000 312s +++ /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/sfpgist.out 2024-11-14 03:59:45.294838737 +0000 312s @@ -1,5 +1,6 @@ 312s SET extra_float_digits=0; 312s CREATE INDEX fpidx ON pgsfp USING gist (f); 312s +ERROR: relation "pgsfp" does not exist 312s SET rdkit.tanimoto_threshold = 0.6; 312s SET rdkit.dice_threshold = 0.6; 312s SET enable_indexscan=off; 312s @@ -11,38 +12,18 @@ 312s pgsfp 312s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 312s ORDER BY sml DESC, id; 312s - id | sml 312s -----+----- 312s -(0 rows) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 4: pgsfp 312s + ^ 312s SELECT 312s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 312s FROM 312s pgsfp 312s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 312s ORDER BY sml DESC, id; 312s - id | sml 312s ----------+------------------- 312s - 659725 | 0.685714285714286 312s - 63248 | 0.648648648648649 312s - 6266272 | 0.641025641025641 312s - 5359275 | 0.638888888888889 312s - 5718138 | 0.638888888888889 312s - 917183 | 0.628571428571429 312s - 161167 | 0.621621621621622 312s - 230488 | 0.621621621621622 312s - 328013 | 0.621621621621622 312s - 564008 | 0.619047619047619 312s - 2910597 | 0.615384615384615 312s - 3963948 | 0.615384615384615 312s - 5407397 | 0.615384615384615 312s - 3784792 | 0.613636363636364 312s - 3096571 | 0.609756097560976 312s - 801655 | 0.605263157894737 312s - 3157044 | 0.605263157894737 312s - 807628 | 0.6 312s -(18 rows) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 4: pgsfp 312s + ^ 312s SET enable_indexscan=on; 312s SET enable_bitmapscan=on; 312s SET enable_seqscan=off; 312s @@ -52,39 +33,20 @@ 312s pgsfp 312s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 312s ORDER BY sml DESC, id; 312s - id | sml 312s -----+----- 312s -(0 rows) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 4: pgsfp 312s + ^ 312s SELECT 312s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 312s FROM 312s pgsfp 312s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 312s ORDER BY sml DESC, id; 312s - id | sml 312s ----------+------------------- 312s - 659725 | 0.685714285714286 312s - 63248 | 0.648648648648649 312s - 6266272 | 0.641025641025641 312s - 5359275 | 0.638888888888889 312s - 5718138 | 0.638888888888889 312s - 917183 | 0.628571428571429 312s - 161167 | 0.621621621621622 312s - 230488 | 0.621621621621622 312s - 328013 | 0.621621621621622 312s - 564008 | 0.619047619047619 312s - 2910597 | 0.615384615384615 312s - 3963948 | 0.615384615384615 312s - 5407397 | 0.615384615384615 312s - 3784792 | 0.613636363636364 312s - 3096571 | 0.609756097560976 312s - 801655 | 0.605263157894737 312s - 3157044 | 0.605263157894737 312s - 807628 | 0.6 312s -(18 rows) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 4: pgsfp 312s + ^ 312s SET enable_indexscan=on; 312s SET enable_bitmapscan=on; 312s SET enable_seqscan=on; 312s DROP INDEX fpidx; 312s +ERROR: index "fpidx" does not exist 312s diff -U3 /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/slfpgist.out /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/slfpgist.out 312s --- /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/slfpgist.out 2023-12-05 19:34:32.000000000 +0000 312s +++ /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/slfpgist.out 2024-11-14 03:59:45.324838954 +0000 312s @@ -1,5 +1,6 @@ 312s SET extra_float_digits=0; 312s CREATE INDEX fpidx ON pgsfp USING gist (f gist_sfp_low_ops); 312s +ERROR: relation "pgsfp" does not exist 312s SET rdkit.tanimoto_threshold = 0.6; 312s SET rdkit.dice_threshold = 0.6; 312s SET enable_indexscan=off; 312s @@ -11,38 +12,18 @@ 312s pgsfp 312s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 312s ORDER BY sml DESC, id; 312s - id | sml 312s -----+----- 312s -(0 rows) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 4: pgsfp 312s + ^ 312s SELECT 312s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 312s FROM 312s pgsfp 312s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 312s ORDER BY sml DESC, id; 312s - id | sml 312s ----------+------------------- 312s - 659725 | 0.685714285714286 312s - 63248 | 0.648648648648649 312s - 6266272 | 0.641025641025641 312s - 5359275 | 0.638888888888889 312s - 5718138 | 0.638888888888889 312s - 917183 | 0.628571428571429 312s - 161167 | 0.621621621621622 312s - 230488 | 0.621621621621622 312s - 328013 | 0.621621621621622 312s - 564008 | 0.619047619047619 312s - 2910597 | 0.615384615384615 312s - 3963948 | 0.615384615384615 312s - 5407397 | 0.615384615384615 312s - 3784792 | 0.613636363636364 312s - 3096571 | 0.609756097560976 312s - 801655 | 0.605263157894737 312s - 3157044 | 0.605263157894737 312s - 807628 | 0.6 312s -(18 rows) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 4: pgsfp 312s + ^ 312s SET enable_indexscan=on; 312s SET enable_bitmapscan=on; 312s SET enable_seqscan=off; 312s @@ -52,39 +33,20 @@ 312s pgsfp 312s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 312s ORDER BY sml DESC, id; 312s - id | sml 312s -----+----- 312s -(0 rows) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 4: pgsfp 312s + ^ 312s SELECT 312s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 312s FROM 312s pgsfp 312s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 312s ORDER BY sml DESC, id; 312s - id | sml 312s ----------+------------------- 312s - 659725 | 0.685714285714286 312s - 63248 | 0.648648648648649 312s - 6266272 | 0.641025641025641 312s - 5359275 | 0.638888888888889 312s - 5718138 | 0.638888888888889 312s - 917183 | 0.628571428571429 312s - 161167 | 0.621621621621622 312s - 230488 | 0.621621621621622 312s - 328013 | 0.621621621621622 312s - 564008 | 0.619047619047619 312s - 2910597 | 0.615384615384615 312s - 3963948 | 0.615384615384615 312s - 5407397 | 0.615384615384615 312s - 3784792 | 0.613636363636364 312s - 3096571 | 0.609756097560976 312s - 801655 | 0.605263157894737 312s - 3157044 | 0.605263157894737 312s - 807628 | 0.6 312s -(18 rows) 312s - 312s +ERROR: relation "pgsfp" does not exist 312s +LINE 4: pgsfp 312s + ^ 312s SET enable_indexscan=on; 312s SET enable_bitmapscan=on; 312s SET enable_seqscan=on; 312s DROP INDEX fpidx; 312s +ERROR: index "fpidx" does not exist 312s diff -U3 /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/fps.out /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/fps.out 312s --- /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/fps.out 2023-12-05 19:34:32.000000000 +0000 312s +++ /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/fps.out 2024-11-14 03:59:45.365839250 +0000 312s @@ -1,100 +1,68 @@ 312s SET extra_float_digits=0; 312s SELECT dice_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol)); 312s - dice_sml 312s -------------------- 313s - 0.372093023255814 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: SELECT dice_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1... 313s + ^ 313s SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol),0.5,0.5); 313s - tversky_sml 313s -------------------- 313s - 0.372093023255814 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccn... 313s + ^ 313s SELECT tanimoto_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol)); 313s - tanimoto_sml 313s -------------------- 313s - 0.228571428571429 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: SELECT tanimoto_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1cc... 313s + ^ 313s SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol),1.0,1.0); 313s - tversky_sml 313s -------------------- 313s - 0.228571428571429 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccn... 313s + ^ 313s SELECT dice_sml(atompair_fp('c1ccccc1'::mol),atompair_fp('c1ccncc1'::mol)); 313s - dice_sml 313s -------------------- 313s - 0.666666666666667 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: SELECT dice_sml(atompair_fp('c1ccccc1'::mol),atompair_fp('c1... 313s + ^ 313s SELECT dice_sml(torsion_fp('c1ccccc1'::mol),torsion_fp('c1ccncc1'::mol)); 313s - dice_sml 313s -------------------- 313s - 0.333333333333333 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: SELECT dice_sml(torsion_fp('c1ccccc1'::mol),torsion_fp('c1cc... 313s + ^ 313s SELECT dice_sml(morgan_fp('c1ccccc1'::mol,2),morgan_fp('c1ccncc1'::mol,2)); 313s - dice_sml 313s ----------- 313s - 0.5 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: SELECT dice_sml(morgan_fp('c1ccccc1'::mol,2),morgan_fp('c1cc... 313s + ^ 313s SELECT dice_sml(morgan_fp('c1ccccc1'::mol),morgan_fp('c1ccncc1'::mol)); 313s - dice_sml 313s ----------- 313s - 0.5 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: SELECT dice_sml(morgan_fp('c1ccccc1'::mol),morgan_fp('c1ccnc... 313s + ^ 313s SELECT dice_sml(morganbv_fp('c1ccccc1'::mol,2),morganbv_fp('c1ccncc1'::mol,2)); 313s - dice_sml 313s ----------- 313s - 0.5 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: SELECT dice_sml(morganbv_fp('c1ccccc1'::mol,2),morganbv_fp('... 313s + ^ 313s SELECT dice_sml(morganbv_fp('c1ccccc1'::mol),morganbv_fp('c1ccncc1'::mol)); 313s - dice_sml 313s ----------- 313s - 0.5 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: SELECT dice_sml(morganbv_fp('c1ccccc1'::mol),morganbv_fp('c1... 313s + ^ 313s SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol,2),featmorgan_fp('c1ccncc1'::mol,2)); 313s - dice_sml 313s ----------- 313s - 0.5 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol,2),featmorgan_... 313s + ^ 313s SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol),featmorgan_fp('c1ccncc1'::mol)); 313s - dice_sml 313s ----------- 313s - 0.5 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol),featmorgan_fp... 313s + ^ 313s SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol,2),featmorganbv_fp('c1ccncc1'::mol,2)); 313s - dice_sml 313s ----------- 313s - 0.5 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol,2),featmorga... 313s + ^ 313s SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol),featmorganbv_fp('c1ccncc1'::mol)); 313s - dice_sml 313s ----------- 313s - 0.5 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol),featmorganb... 313s + ^ 313s SELECT tanimoto_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1ccncc1'::mol)); 313s - tanimoto_sml 313s --------------- 313s - 0.375 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: SELECT tanimoto_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1cc... 313s + ^ 313s SELECT dice_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1ccncc1'::mol)); 313s - dice_sml 313s -------------------- 313s - 0.545454545454545 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: SELECT dice_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1ccncc1... 313s + ^ 313s SET rdkit.tanimoto_threshold = 0.4; 313s SELECT 313s id, tanimoto_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 313s @@ -102,20 +70,9 @@ 313s pgbfp 313s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 313s ORDER BY sml DESC, id LIMIT 10; 313s - id | sml 313s -----------+------------------- 313s - 698576 | 0.433663366336634 313s - 16000816 | 0.423290203327172 313s - 1959267 | 0.422750424448217 313s - 576770 | 0.422310756972112 313s - 16746067 | 0.420439844760673 313s - 5770965 | 0.412478336221837 313s - 24747640 | 0.412371134020619 313s - 15945163 | 0.409246575342466 313s - 5770966 | 0.408839779005525 313s - 690546 | 0.408759124087591 313s -(10 rows) 313s - 313s +ERROR: relation "pgbfp" does not exist 313s +LINE 4: pgbfp 313s + ^ 313s SET rdkit.tanimoto_threshold = 0.5; 313s SET rdkit.dice_threshold = 0.5; 313s SELECT 313s @@ -124,148 +81,99 @@ 313s pgtorsfp 313s WHERE torsion_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 313s ORDER BY sml DESC, id; 313s - id | sml 313s ----------+----- 313s - 3790017 | 0.5 313s -(1 row) 313s - 313s +ERROR: relation "pgtorsfp" does not exist 313s +LINE 4: pgtorsfp 313s + ^ 313s SELECT 313s id, dice_sml(atompair_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 313s FROM 313s pgpairfp 313s WHERE atompair_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 313s ORDER BY sml DESC, id LIMIT 10; 313s - id | sml 313s -----------+------------------- 313s - 659725 | 0.636678200692042 313s - 917183 | 0.595155709342561 313s - 10713707 | 0.595092024539877 313s - 3790017 | 0.588555858310627 313s - 230488 | 0.576687116564417 313s - 16193886 | 0.55012853470437 313s - 3236648 | 0.5390625 313s - 5359275 | 0.534201954397394 313s - 6213987 | 0.532871972318339 313s - 161167 | 0.52760736196319 313s -(10 rows) 313s - 313s +ERROR: relation "pgpairfp" does not exist 313s +LINE 4: pgpairfp 313s + ^ 313s 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; 313s - sml 313s -------------------- 313s - 0.315398886827458 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ..._sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdki... 313s + ^ 313s set rdkit.rdkit_fp_size = 512; 313s 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; 313s - sml 313s ------------------- 313s - 0.47103274559194 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ..._sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdki... 313s + ^ 313s set rdkit.rdkit_fp_size = 1024; 313s 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; 313s - sml 313s -------------------- 313s - 0.315398886827458 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ..._sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdki... 313s + ^ 313s 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; 313s - sml 313s -------------------- 313s - 0.724941724941725 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...ml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), laye... 313s + ^ 313s set rdkit.layered_fp_size = 512; 313s 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; 313s - sml 313s -------------------- 313s - 0.788235294117647 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...ml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), laye... 313s + ^ 313s set rdkit.layered_fp_size = 1024; 313s 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; 313s - sml 313s -------------------- 313s - 0.724941724941725 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...ml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), laye... 313s + ^ 313s 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; 313s - sml 313s -------- 313s - 0.325 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...l(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morg... 313s + ^ 313s set rdkit.morgan_fp_size = 512; 313s 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; 313s - sml 313s -------- 313s - 0.325 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...l(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morg... 313s + ^ 313s set rdkit.morgan_fp_size = 1024; 313s 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; 313s - sml 313s -------------------- 313s - 0.317073170731707 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...l(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morg... 313s + ^ 313s 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; 313s - sml 313s -------------------- 313s - 0.205882352941176 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...atmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), feat... 313s + ^ 313s set rdkit.featmorgan_fp_size = 512; 313s 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; 313s - sml 313s -------------------- 313s - 0.205882352941176 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...atmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), feat... 313s + ^ 313s set rdkit.featmorgan_fp_size = 1024; 313s 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; 313s - sml 313s -------------------- 313s - 0.205882352941176 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...atmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), feat... 313s + ^ 313s 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; 313s - sml 313s -------------------- 313s - 0.454545454545455 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), tors... 313s + ^ 313s set rdkit.hashed_torsion_fp_size = 512; 313s 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; 313s - sml 313s -------------------- 313s - 0.476190476190476 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), tors... 313s + ^ 313s set rdkit.hashed_torsion_fp_size = 1024; 313s 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; 313s - sml 313s -------------------- 313s - 0.454545454545455 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), tors... 313s + ^ 313s 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; 313s - sml 313s ------------------- 313s - 0.56198347107438 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atom... 313s + ^ 313s set rdkit.hashed_atompair_fp_size = 512; 313s 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; 313s - sml 313s -------------------- 313s - 0.582608695652174 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atom... 313s + ^ 313s set rdkit.hashed_atompair_fp_size = 1024; 313s 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; 313s - sml 313s -------------------- 313s - 0.571428571428571 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atom... 313s + ^ 313s diff -U3 /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/reaction.out /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/reaction.out 313s --- /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/reaction.out 2023-12-05 19:34:32.000000000 +0000 313s +++ /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/reaction.out 2024-11-14 03:59:45.434839748 +0000 313s @@ -1,5 +1,9 @@ 313s SET extra_float_digits=0; 313s PREPARE dummy AS SELECT rdkit_version(); 313s +ERROR: function rdkit_version() does not exist 313s +LINE 1: PREPARE dummy AS SELECT rdkit_version(); 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SET rdkit.ignore_reaction_agents=false; 313s SET rdkit.agent_FP_bit_ratio=0.2; 313s SET rdkit.difference_FP_weight_agents=1; 313s @@ -8,158 +12,96 @@ 313s SET rdkit.threshold_unmapped_reactant_atoms=0.2; 313s SET rdkit.init_reaction=true; 313s SELECT reaction_from_smiles('c1ccccc1>>c1cccnc1'); 313s - reaction_from_smiles 313s ----------------------- 313s - c1ccccc1>>c1ccncc1 313s -(1 row) 313s - 313s +ERROR: function reaction_from_smiles(unknown) does not exist 313s +LINE 1: SELECT reaction_from_smiles('c1ccccc1>>c1cccnc1'); 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT reaction_from_smiles('c1ccccc1>CC(=O)O>c1cccnc1'); 313s - reaction_from_smiles 313s ---------------------------- 313s - c1ccccc1>CC(=O)O>c1ccncc1 313s -(1 row) 313s - 313s +ERROR: function reaction_from_smiles(unknown) does not exist 313s +LINE 1: SELECT reaction_from_smiles('c1ccccc1>CC(=O)O>c1cccnc1'); 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s 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]'); 313s - reaction_from_smarts 313s -------------------------------------------------------------------- 313s - 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] 313s -(1 row) 313s - 313s +ERROR: function reaction_from_smarts(unknown) does not exist 313s +LINE 1: SELECT reaction_from_smarts('[c1:1][c:2][c:3][c:4]c[c1:5]>CC... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s 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]'); 313s - reaction_from_smarts 313s --------------------------------------------------------------------------- 313s - 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] 313s -(1 row) 313s - 313s +ERROR: function reaction_from_smarts(unknown) does not exist 313s +LINE 1: SELECT reaction_from_smarts('C(F)(F)F.[c1:1][c:2][c:3][c:4]c... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1'); 313s - reaction_from_smarts 313s ----------------------- 313s - *1ccccc1>>c1cnccn1 313s -(1 row) 313s - 313s +ERROR: function reaction_from_smarts(unknown) does not exist 313s +LINE 1: SELECT reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1'); 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT reaction_to_smiles(reaction_from_smiles('c1ccccc1>>c1cccnc1')); 313s - reaction_to_smiles 313s --------------------- 313s - c1ccccc1>>c1ccncc1 313s -(1 row) 313s - 313s +ERROR: function reaction_from_smiles(unknown) does not exist 313s +LINE 1: SELECT reaction_to_smiles(reaction_from_smiles('c1ccccc1>>c1... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT reaction_to_smiles(reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1')); 313s - reaction_to_smiles 313s --------------------- 313s - *1ccccc1>>c1cnccn1 313s -(1 row) 313s - 313s +ERROR: function reaction_from_smarts(unknown) does not exist 313s +LINE 1: SELECT reaction_to_smiles(reaction_from_smarts('c1ccc[n,c]c1... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT reaction_to_smarts(reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1')); 313s - reaction_to_smarts 313s ------------------------- 313s - c1ccc[n,c]c1>>c1nccnc1 313s -(1 row) 313s - 313s +ERROR: function reaction_from_smarts(unknown) does not exist 313s +LINE 1: SELECT reaction_to_smarts(reaction_from_smarts('c1ccc[n,c]c1... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT reaction_to_smarts('c1cccnc1>>c1nccnc1'::reaction); 313s - reaction_to_smarts 313s --------------------------------------------------------------------- 313s - [#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1>>[#6]1:[#7]:[#6]:[#6]:[#7]:[#6]:1 313s -(1 row) 313s - 313s +ERROR: type "reaction" does not exist 313s +LINE 1: SELECT reaction_to_smarts('c1cccnc1>>c1nccnc1'::reaction); 313s + ^ 313s SELECT reaction_to_ctab(reaction_from_smiles('c1ccccc1>>c1cccnc1')); 313s - reaction_to_ctab 313s ------------------------------------------------------------------------ 313s - $RXN + 313s - + 313s - RDKit + 313s - + 313s - 1 1 + 313s - $MOL + 313s - + 313s - RDKit 2D + 313s - + 313s - 6 6 0 0 0 0 0 0 0 0999 V2000 + 313s - 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 313s - 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 313s - -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 313s - -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 313s - -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 313s - 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 313s - 1 2 4 0 + 313s - 2 3 4 0 + 313s - 3 4 4 0 + 313s - 4 5 4 0 + 313s - 5 6 4 0 + 313s - 6 1 4 0 + 313s - M END + 313s - $MOL + 313s - + 313s - RDKit 2D + 313s - + 313s - 6 6 0 0 0 0 0 0 0 0999 V2000 + 313s - 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 313s - 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 313s - -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 313s - -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 313s - -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0+ 313s - 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 313s - 1 2 4 0 + 313s - 2 3 4 0 + 313s - 3 4 4 0 + 313s - 4 5 4 0 + 313s - 5 6 4 0 + 313s - 6 1 4 0 + 313s - M END + 313s - 313s -(1 row) 313s - 313s +ERROR: function reaction_from_smiles(unknown) does not exist 313s +LINE 1: SELECT reaction_to_ctab(reaction_from_smiles('c1ccccc1>>c1cc... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT reaction_numreactants(reaction_from_smiles('[Cl].c1ccccc1>>c1cccnc1.[OH2]')); 313s - reaction_numreactants 313s ------------------------ 313s - 2 313s -(1 row) 313s - 313s +ERROR: function reaction_from_smiles(unknown) does not exist 313s +LINE 1: SELECT reaction_numreactants(reaction_from_smiles('[Cl].c1cc... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT reaction_numproducts(reaction_from_smiles('[Cl].c1ccccc1>>c1cccnc1.[OH2]')); 313s - reaction_numproducts 313s ----------------------- 313s - 2 313s -(1 row) 313s - 313s +ERROR: function reaction_from_smiles(unknown) does not exist 313s +LINE 1: SELECT reaction_numproducts(reaction_from_smiles('[Cl].c1ccc... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT reaction_numagents(reaction_from_smiles('[Cl].c1ccccc1>CC(=O)O.[Na+]>c1cccnc1.[OH2]')); 313s - reaction_numagents 313s --------------------- 313s - 2 313s -(1 row) 313s - 313s +ERROR: function reaction_from_smiles(unknown) does not exist 313s +LINE 1: SELECT reaction_numagents(reaction_from_smiles('[Cl].c1ccccc... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s 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]')); 313s - reaction_numagents 313s --------------------- 313s - 2 313s -(1 row) 313s - 313s +ERROR: function reaction_from_smarts(unknown) does not exist 313s +LINE 1: SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SET rdkit.move_unmmapped_reactants_to_agents=false; 313s 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]')); 313s - reaction_numagents 313s --------------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_from_smarts(unknown) does not exist 313s +LINE 1: SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SET rdkit.move_unmmapped_reactants_to_agents=true; 313s SET rdkit.threshold_unmapped_reactant_atoms=0.9; 313s 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]')); 313s - reaction_numagents 313s --------------------- 313s - 3 313s -(1 row) 313s - 313s +ERROR: function reaction_from_smarts(unknown) does not exist 313s +LINE 1: SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SET rdkit.threshold_unmapped_reactant_atoms=0.2; 313s SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cccnc1'::reaction; 313s - ?column? 313s ----------- 313s - t 313s -(1 row) 313s - 313s +ERROR: type "reaction" does not exist 313s +LINE 1: SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cccnc1... 313s + ^ 313s SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cncnc1'::reaction; 313s - ?column? 313s ----------- 313s - f 313s -(1 row) 313s - 313s +ERROR: type "reaction" does not exist 313s +LINE 1: SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cncnc1... 313s + ^ 313s SELECT reaction_from_ctab('$RXN 313s 313s RDKit 313s @@ -201,742 +143,583 @@ 313s 5 6 4 0 313s 6 1 4 0 313s M END'); 313s - reaction_from_ctab 313s --------------------------------- 313s - C1:C:C:C:C:C:1>>C1:C:C:N:C:C:1 313s -(1 row) 313s - 313s +ERROR: function reaction_from_ctab(unknown) does not exist 313s +LINE 1: SELECT reaction_from_ctab('$RXN ... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s CREATE TABLE tmp (id integer, tmprxn text); 313s \copy tmp from 'data/reaction_test_data.out.rsmi'; 313s select * into pgreactions from (select id,reaction_from_smiles(tmprxn::cstring) rxn from tmp) as r where r is not null; 313s +ERROR: function reaction_from_smiles(cstring) does not exist 313s +LINE 1: select * into pgreactions from (select id,reaction_from_smil... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SET rdkit.move_unmmapped_reactants_to_agents=false; 313s select * into pgreactions_unchanged from (select id,reaction_from_smiles(tmprxn::cstring) rxn from tmp) as r where r is not null; 313s +ERROR: function reaction_from_smiles(cstring) does not exist 313s +LINE 1: ...lect * into pgreactions_unchanged from (select id,reaction_f... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s DROP table tmp; 313s SET rdkit.move_unmmapped_reactants_to_agents=true; 313s SELECT count(*) FROM pgreactions; 313s - count 313s -------- 313s - 1000 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions; 313s + ^ 313s SELECT count(*) FROM pgreactions_unchanged; 313s - count 313s -------- 313s - 1000 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions_unchanged" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions_unchanged; 313s + ^ 313s SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions; 313s - sum 313s ------- 313s - 1898 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions; 313s + ^ 313s SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions_unchanged; 313s - sum 313s ------- 313s - 3517 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions_unchanged" does not exist 313s +LINE 1: SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions_unch... 313s + ^ 313s SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions; 313s - sum 313s ------- 313s - 1157 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions; 313s + ^ 313s SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions_unchanged; 313s - sum 313s ------- 313s - 1157 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions_unchanged" does not exist 313s +LINE 1: SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions_uncha... 313s + ^ 313s SELECT SUM(reaction_numagents(rxn)) FROM pgreactions; 313s - sum 313s ------- 313s - 2528 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT SUM(reaction_numagents(rxn)) FROM pgreactions; 313s + ^ 313s SELECT SUM(reaction_numagents(rxn)) FROM pgreactions_unchanged; 313s - sum 313s ------ 313s - 909 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions_unchanged" does not exist 313s +LINE 1: SELECT SUM(reaction_numagents(rxn)) FROM pgreactions_unchang... 313s + ^ 313s CREATE INDEX rxnidx ON pgreactions USING gist(rxn); 313s +ERROR: relation "pgreactions" does not exist 313s SET enable_indexscan=off; 313s SET enable_bitmapscan=off; 313s SET enable_seqscan=on; 313s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccncc1'; 313s - count 313s -------- 313s - 47 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccn... 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccccc1'; 313s - count 313s -------- 313s - 50 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccc... 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<@rxn; 313s - count 313s -------- 313s - 47 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<... 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<@rxn; 313s - count 313s -------- 313s - 50 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<... 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 313s - count 313s -------- 313s - 667 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 313s - count 313s -------- 313s - 83 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 313s - count 313s -------- 313s - 667 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 313s - count 313s -------- 313s - 83 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 313s - count 313s -------- 313s - 79 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 313s - count 313s -------- 313s - 650 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 313s - count 313s -------- 313s - 79 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 313s - count 313s -------- 313s - 650 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 313s + ^ 313s SET enable_indexscan=on; 313s SET enable_bitmapscan=on; 313s SET enable_seqscan=off; 313s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccncc1'; 313s - count 313s -------- 313s - 47 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccn... 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccccc1'; 313s - count 313s -------- 313s - 50 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccc... 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<@rxn; 313s - count 313s -------- 313s - 47 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<... 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<@rxn; 313s - count 313s -------- 313s - 50 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<... 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 313s - count 313s -------- 313s - 667 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 313s - count 313s -------- 313s - 83 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 313s - count 313s -------- 313s - 667 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 313s - count 313s -------- 313s - 83 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 313s - count 313s -------- 313s - 79 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 313s - count 313s -------- 313s - 650 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 313s - count 313s -------- 313s - 79 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 313s - count 313s -------- 313s - 650 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>c1ccncc1'; 313s - count 313s -------- 313s - 47 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>c1ccn... 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>c1ccccc1'; 313s - count 313s -------- 313s - 50 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>c1ccc... 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'?>c1ccncc1'?... 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'?>c1ccccc1'?... 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>'; 313s - count 313s -------- 313s - 667 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>'; 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>'; 313s - count 313s -------- 313s - 83 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>'; 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'?>'?>'?>'?'>>c1ccncc1'; 313s - count 313s -------- 313s - 79 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'>>c1ccncc1'; 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE rxn?>'>>c1ccccc1'; 313s - count 313s -------- 313s - 650 313s -(1 row) 313s - 313s +ERROR: relation "pgreactions" does not exist 313s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'>>c1ccccc1'; 313s + ^ 313s SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'?>c1ccncc1'?>c1ccccc1'?>c1ccccc1'?>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1)); 313s - tanimoto_sml 313s -------------------- 313s - 0.636363636363636 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1)); 313s - tanimoto_sml 313s -------------------- 313s - 0.603448275862069 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ccccc1>>c1ccncc1',2)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ncccc1>>c1ncncc1',2)); 313s - tanimoto_sml 313s --------------- 313s - 0.2 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',2)); 313s - tanimoto_sml 313s --------------- 313s - 0.2 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ccccc1>>c1ccncc1',3)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ncccc1>>c1ncncc1',3)); 313s - tanimoto_sml 313s -------------------- 313s - 0.454545454545455 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',3)); 313s - tanimoto_sml 313s -------------------- 313s - 0.444933920704846 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>>c1ccncc1',1)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>>c1ncncc1',1)); 313s - tanimoto_sml 313s -------------------- 313s - 0.620689655172414 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',1)); 313s - tanimoto_sml 313s -------------------- 313s - 0.514285714285714 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>>c1ccncc1',2)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>>c1ncncc1',2)); 313s - tanimoto_sml 313s --------------- 313s - 0.4 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',2)); 313s - tanimoto_sml 313s --------------- 313s - 0.4 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>>c1ccncc1',3)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>>c1ncncc1',3)); 313s - tanimoto_sml 313s -------------------- 313s - 0.409090909090909 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',3)); 313s - tanimoto_sml 313s ------------------- 313s - 0.32258064516129 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>>c1ccncc1',4)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>>c1ncncc1',4)); 313s - tanimoto_sml 313s ------------------- 313s - 0.27710843373494 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',4)); 313s - tanimoto_sml 313s -------------------- 313s - 0.237113402061856 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5)); 313s - tanimoto_sml 313s -------------------- 313s - 0.793388429752066 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5)); 313s - tanimoto_sml 313s -------------------- 313s - 0.604938271604938 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SET rdkit.agent_FP_bit_ratio=0.5; 313s SET rdkit.difference_FP_weight_agents=-3; 313s SET rdkit.difference_FP_weight_nonagents=7; 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1)); 313s - tanimoto_sml 313s -------------------- 313s - 0.636363636363636 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1)); 313s - tanimoto_sml 313s -------------------- 313s - 0.515789473684211 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ccccc1>>c1ccncc1',2)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ncccc1>>c1ncncc1',2)); 313s - tanimoto_sml 313s --------------- 313s - 0.2 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',2)); 313s - tanimoto_sml 313s --------------- 313s - 0.2 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ccccc1>>c1ccncc1',3)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ncccc1>>c1ncncc1',3)); 313s - tanimoto_sml 313s -------------------- 313s - 0.454545454545455 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',3)); 313s - tanimoto_sml 313s -------------------- 313s - 0.403314917127072 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>>c1ccncc1',1)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>>c1ncncc1',1)); 313s - tanimoto_sml 313s -------------------- 313s - 0.620689655172414 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',1)); 313s - tanimoto_sml 313s -------------------- 313s - 0.514285714285714 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>>c1ccncc1',2)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>>c1ncncc1',2)); 313s - tanimoto_sml 313s --------------- 313s - 0.4 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',2)); 313s - tanimoto_sml 313s --------------- 313s - 0.4 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>>c1ccncc1',3)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>>c1ncncc1',3)); 313s - tanimoto_sml 313s -------------------- 313s - 0.428571428571429 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',3)); 313s - tanimoto_sml 313s -------------------- 313s - 0.344827586206897 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>>c1ccncc1',4)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>>c1ncncc1',4)); 313s - tanimoto_sml 313s -------------------- 313s - 0.285714285714286 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',4)); 313s - tanimoto_sml 313s -------------------- 313s - 0.244897959183673 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5)); 313s - tanimoto_sml 313s --------------- 313s - 0.8 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5)); 313s - tanimoto_sml 313s -------------------- 313s - 0.608695652173913 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SET rdkit.ignore_reaction_agents=true; 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1)); 313s - tanimoto_sml 313s -------------------- 313s - 0.636363636363636 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1)); 313s - tanimoto_sml 313s -------------------- 313s - 0.636363636363636 313s -(1 row) 313s - 313s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5)); 313s - tanimoto_sml 313s --------------- 313s - 0.8 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5)); 313s - tanimoto_sml 313s --------------- 313s - 1 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5)); 313s - tanimoto_sml 313s --------------- 313s - 0.8 313s -(1 row) 313s - 313s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 313s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s 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; 313s - svg 313s ---------------------------------------------- 313s - + 313s - >[C:1][O:2][C:3][C:4]'::reaction):... 313s + ^ 313s 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; 313s - svg 313s ---------------------------------------------- 313s - + 313s - >[C:1][O:2][C:3][C:4]'::reaction, ... 313s + ^ 313s SET enable_indexscan=on; 313s SET enable_bitmapscan=on; 313s SET enable_seqscan=on; 313s DROP INDEX rxnidx; 313s +ERROR: index "rxnidx" does not exist 313s diff -U3 /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/fmcs.out /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/fmcs.out 313s --- /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/fmcs.out 2023-12-05 19:34:32.000000000 +0000 313s +++ /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/fmcs.out 2024-11-14 03:59:45.474840037 +0000 313s @@ -1,23 +1,25 @@ 313s -- github #3687 : crash on bogus fmcs input 313s select fmcs(m::text) from pgmol where m@>'c1ncccc1'; 313s - fmcs 313s ----------------------------------------------- 313s - [#6]1:,-[#7]:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-1 313s -(1 row) 313s - 313s +ERROR: relation "pgmol" does not exist 313s +LINE 1: select fmcs(m::text) from pgmol where m@>'c1ncccc1'; 313s + ^ 313s select fmcs(m) from pgmol where m@>'c1ncccc1'; 313s - fmcs 313s ----------------------------------------------- 313s - [#6]1:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-[#7]:,-1 313s -(1 row) 313s - 313s +ERROR: relation "pgmol" does not exist 313s +LINE 1: select fmcs(m) from pgmol where m@>'c1ncccc1'; 313s + ^ 313s -- github #3687 : crash on bogus fmcs input 313s select fmcs('q'); 313s -ERROR: findMCS: could not create molecule from SMILES 'q' 313s -CONTEXT: SQL function "fmcs_smiles" statement 1 313s +ERROR: function fmcs(unknown) does not exist 313s +LINE 1: select fmcs('q'); 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s select fmcs('p'); 313s -ERROR: findMCS: could not create molecule from SMILES 'p' 313s -CONTEXT: SQL function "fmcs_smiles" statement 1 313s +ERROR: function fmcs(unknown) does not exist 313s +LINE 1: select fmcs('p'); 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s select fmcs('C1CC'); 313s -ERROR: findMCS: could not create molecule from SMILES 'C1CC' 313s -CONTEXT: SQL function "fmcs_smiles" statement 1 313s +ERROR: function fmcs(unknown) does not exist 313s +LINE 1: select fmcs('C1CC'); 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s diff -U3 /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/query.out /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/query.out 313s --- /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/query.out 2023-12-05 19:34:32.000000000 +0000 313s +++ /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/query.out 2024-11-14 03:59:45.506840268 +0000 313s @@ -16,11 +16,10 @@ 313s M V30 END SGROUP 313s M V30 END CTAB 313s M END'), '{"setGenericQueryFromProperties": true, "adjustDegree":false}') <<@ 'c1c(OF)cccc1'; 313s - ?column? 313s ----------- 313s - f 313s -(1 row) 313s - 313s +ERROR: function mol_from_ctab(unknown) does not exist 313s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s select mol_adjust_query_properties(mol_from_ctab('alkquery.mol 313s Generated by WebMolKit 313s 313s @@ -39,11 +38,10 @@ 313s M V30 END SGROUP 313s M V30 END CTAB 313s M END'), '{"setGenericQueryFromProperties": false, "adjustDegree":false}') <@ 'c1c(OF)cccc1'; 313s - ?column? 313s ----------- 313s - t 313s -(1 row) 313s - 313s +ERROR: function mol_from_ctab(unknown) does not exist 313s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s select mol_adjust_query_properties(mol_from_ctab('alkquery.mol 313s Generated by WebMolKit 313s 313s @@ -62,11 +60,10 @@ 313s M V30 END SGROUP 313s M V30 END CTAB 313s M END'), '{"setGenericQueryFromProperties": true, "adjustDegree":false}') <<@ 'c1c(OF)cccc1'; 313s - ?column? 313s ----------- 313s - t 313s -(1 row) 313s - 313s +ERROR: function mol_from_ctab(unknown) does not exist 313s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s select mol_adjust_query_properties(mol_from_ctab('alkquery.mol 313s Generated by WebMolKit 313s 313s @@ -85,8 +82,7 @@ 313s M V30 END SGROUP 313s M V30 END CTAB 313s M END'), '{"setGenericQueryFromProperties": false, "adjustDegree":false}') <@ 'c1c(OF)cccc1'; 313s - ?column? 313s ----------- 313s - t 313s -(1 row) 313s - 313s +ERROR: function mol_from_ctab(unknown) does not exist 313s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 313s + ^ 313s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 313s diff -U3 /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/xqm.out /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/xqm.out 313s --- /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/expected/xqm.out 2023-12-05 19:34:32.000000000 +0000 313s +++ /tmp/autopkgtest.jUDAlh/build.O2E/src/Code/PgSQL/rdkit/results/xqm.out 2024-11-14 03:59:45.536840485 +0000 313s @@ -1,432 +1,150 @@ 313s -- parsing and conversion to text 313s select mol_to_xqmol('Cc1n[nH]c(F)c1'::mol); 313s - mol_to_xqmol 313s ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 313s - { + 313s - "xqm_type": "3", + 313s - "tautomers": [ + 313s - { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMGQCgAAAADBAdAKAAAAAMDB2A4AAAAAwEDBkAoAAAAAwQJACAAAAABBkBoAAAAAwMBCwABAAECaAwCA2gMAwRoDAQFAAQGaAwGAWgMFAEAAAAFAQIDBAYXBAAAAAAAAAAW", + 313s - "smiles": "Cc1cc(F)[nH]n1" + 313s - }, + 313s - { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMGQCgAAAADBAdAOAAAAAMBAwdgKAAAAAMDBkAoAAAAAwQJACAAAAABBkBoAAAAAwMBCwABAAECaAwCA2gMAwRoDAQFAAQGaAwGAWgMFAEAAAAFAQIDBAYXBAAAAAAAAAAW", + 313s - "smiles": "Cc1cc(F)n[nH]1" + 313s - } + 313s - ], + 313s - "template": { + 313s - "pkl": "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",+ 313s - "smarts": "[#6]-[#6]1-,=,:[#7]:[#7]-,=,:[#6](-[#9])-,=,:[#6]-,=,:1" + 313s - }, + 313s - "modifiedAtoms": [ + 313s - "2", + 313s - "3" + 313s - ], + 313s - "modifiedBonds": [ + 313s - "1", + 313s - "3", + 313s - "5", + 313s - "6" + 313s - ] + 313s - } + 313s - 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select mol_to_xqmol('Cc1n[nH]c(F)c1'::mol); 313s + ^ 313s select mol_to_xqmol('COC |LN:1:1.3|'::mol); 313s - mol_to_xqmol 313s --------------------------------------------------------------------------------------------------------------------------------------------------------- 313s - { + 313s - "xqm_type": "2", + 313s - "mols": [ + 313s - { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAADAAAAAgAAAIABBgBoAAAAAAEDCAAoAAAAAAIGAGgAAAAAAQMLAAEAAQIAFwQAAAAAAAAAFg==", + 313s - "smiles": "COC" + 313s - }, + 313s - { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAEAAAAAwAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAgYAaAAAAAABAwsAAQABAgACAwAXBAAAAAAAAAAW", + 313s - "smiles": "COOC" + 313s - }, + 313s - { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAFAAAABAAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAggAKAAAAAACBgBoAAAAAAEDCwABAAECAAIDAAMEABcEAAAAAAAAABY=",+ 313s - "smiles": "COOOC" + 313s - } + 313s - ] + 313s - } + 313s - 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select mol_to_xqmol('COC |LN:1:1.3|'::mol); 313s + ^ 313s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 313s - mol_to_xqmol 313s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 313s - { + 313s - "xqm_type": "4", + 313s - "num_entries": "3", + 313s - "tautomerQueries": [ + 313s - { + 313s - "tautomers": [ + 313s - { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBoAAAAAAEDCAAoAAAAAAIGQCgAAAAABAdAKAAAAAMDBkBoAAAAAwMBB0A4AAAAAwEDBkBoAAAAAwMBCwABAAECAAIDSAwEAkgMAwVIDAYESAwFBkgMFAEAAAAFAgMFBgQXBAAAAAAAAAAW", + 313s - "smiles": "COc1cc[nH]n1" + 313s - }, + 313s - { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0A4AAAAAwEDBkBoAAAAAwMBB2AoAAAAAwMGQGgAAAADAwELAAEAAQIgAgNoDAQCaAwDBWgMBgRoDAUGaAwUAQAAAAUCAwUGBBcEAAAAAAAAABY=", + 313s - "smiles": "COc1ccn[nH]1" + 313s - } + 313s - ], + 313s - "template": { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBoAAAAAAEDCAAoAAAAAAIGQCgAAAAABAcQKAAAAAACGQ0AAABBdG9tQXRvbWljTnVtIRoHAAAAAAAAABwAKwZAaAAAAAMDAQcQKAAAAAACGQ0AAABBdG9tQXRvbWljTnVtIRoHAAAAAAAAABwAKwZAaAAAAAMDAQsAAQABAgACAxgAGRwAAABTaW5nbGVPckRvdWJsZU9yQXJvbWF0aWNCb25kIRoBAAAAAAAAABwAKwQCGAAZHAAAAFNpbmdsZU9yRG91YmxlT3JBcm9tYXRpY0JvbmQhGgEAAAAAAAAAHAArAwVIDAYEGAAZHAAAAFNpbmdsZU9yRG91YmxlT3JBcm9tYXRpY0JvbmQhGgEAAAAAAAAAHAArBQYYABkcAAAAU2luZ2xlT3JEb3VibGVPckFyb21hdGljQm9uZCEaAQAAAAAAAAAcACsXBAAAAAAAAAAW", + 313s - "smarts": "[#6]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 313s - }, + 313s - "modifiedAtoms": [ + 313s - "3", + 313s - "5" + 313s - ], + 313s - "modifiedBonds": [ + 313s - "2", + 313s - "3", + 313s - "5", + 313s - "6" + 313s - ] + 313s - }, + 313s - { + 313s - "tautomers": [ + 313s - { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAIAAAACAAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAgZAKAAAAAAEB0AoAAAAAwMGQGgAAAADAwEHQDgAAAADAQMGQGgAAAADAwELAAEAAQIAAgMAAwRIDAUDSAwEBkgMBwVIDAYHSAwUAQAAAAUDBAYHBRcEAAAAAAAAABY=", + 313s - "smiles": "COOc1cc[nH]n1" + 313s - }, + 313s - { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAIAAAACAAAAIABBgBgAAAAAQMIACAAAAACCAAoAAAAAwIGQCgAAAADBAdAOAAAAAMBAwZAaAAAAAMDAQdgKAAAAAMDBkBoAAAAAwMBCwABAAECAAIDIAMEaAwFA2gMBAZoDAcFaAwGB2gMFAEAAAAFAwQGBwUXBAAAAAAAAAAW", + 313s - "smiles": "COOc1ccn[nH]1" + 313s - } + 313s - ], + 313s - "template": { + 313s - "pkl": "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", + 313s - "smarts": "[#6]-[#8]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 313s - }, + 313s - "modifiedAtoms": [ + 313s - "4", + 313s - "6" + 313s - ], + 313s - "modifiedBonds": [ + 313s - "3", + 313s - "4", + 313s - "6", + 313s - "7" + 313s - ] + 313s - }, + 313s - { + 313s - "tautomers": [ + 313s - { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAJAAAACQAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAggAKAAAAAACBkAoAAAAAAQHQCgAAAADAwZAaAAAAAMDAQdAOAAAAAMBAwZAaAAAAAMDAQsAAQABAgACAwADBAAEBUgMBgRIDAUHSAwIBkgMBwhIDBQBAAAABQQFBwgGFwQAAAAAAAAAFg==", + 313s - "smiles": "COOOc1cc[nH]n1" + 313s - }, + 313s - { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAJAAAACQAAAIABBgBgAAAAAQMIACAAAAACCAAgAAAAAggAKAAAAAMCBkAoAAAAAwQHQDgAAAADAQMGQGgAAAADAwEHYCgAAAADAwZAaAAAAAMDAQsAAQABAgACAwADBCAEBWgMBgRoDAUHaAwIBmgMBwhoDBQBAAAABQQFBwgGFwQAAAAAAAAAFg==", + 313s - "smiles": "COOOc1ccn[nH]1" + 313s - } + 313s - ], + 313s - "template": { + 313s - "pkl": "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",+ 313s - "smarts": "[#6]-[#8]-[#8]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 313s - }, + 313s - "modifiedAtoms": [ + 313s - "5", + 313s - "7" + 313s - ], + 313s - "modifiedBonds": [ + 313s - "4", + 313s - "5", + 313s - "7", + 313s - "8" + 313s - ] + 313s - } + 313s - ] + 313s - } + 313s - 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 313s + ^ 313s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false); 313s - mol_to_xqmol 313s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 313s - { + 313s - "xqm_type": "3", + 313s - "tautomers": [ + 313s - { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0AoAAAAAwMHQDgAAAADAQMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 313s - "smiles": "COc1cc[nH]n1 |LN:1:1.3|" + 313s - }, + 313s - { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0A4AAAAAwEDB2AoAAAAAwMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 313s - "smiles": "COc1ccn[nH]1 |LN:1:1.3|" + 313s - } + 313s - ], + 313s - "template": { + 313s - "pkl": "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",+ 313s - "smarts": "[#6]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1 |LN:1:1.3|" + 313s - }, + 313s - "modifiedAtoms": [ + 313s - "3", + 313s - "4" + 313s - ], + 313s - "modifiedBonds": [ + 313s - "2", + 313s - "4", + 313s - "5", + 313s - "6" + 313s - ] + 313s - } + 313s - 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false); 313s + ^ 313s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, true, false); 313s - mol_to_xqmol 313s --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 313s - { + 313s - "xqm_type": "2", + 313s - "mols": [ + 313s - { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBoAAAAAAEDCAAoAAAAAAIGQCgAAAAABAdAKAAAAAMDBkBoAAAAAwMBB0A4AAAAAwEDBkBoAAAAAwMBCwABAAECAAIDSAwEAkgMAwVIDAYESAwFBkgMFwQAAAAAAAAAFg==", + 313s - "smiles": "COc1cc[nH]n1" + 313s - }, + 313s - { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAIAAAACAAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAgZAKAAAAAAEB0AoAAAAAwMGQGgAAAADAwEHQDgAAAADAQMGQGgAAAADAwELAAEAAQIAAgMAAwRIDAUDSAwEBkgMBwVIDAYHSAwXBAAAAAAAAAAW", + 313s - "smiles": "COOc1cc[nH]n1" + 313s - }, + 313s - { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAJAAAACQAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAggAKAAAAAACBkAoAAAAAAQHQCgAAAADAwZAaAAAAAMDAQdAOAAAAAMBAwZAaAAAAAMDAQsAAQABAgACAwADBAAEBUgMBgRIDAUHSAwIBkgMBwhIDBcEAAAAAAAAABY=",+ 313s - "smiles": "COOOc1cc[nH]n1" + 313s - } + 313s - ] + 313s - } + 313s - 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, true, fal... 313s + ^ 313s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, false); 313s - mol_to_xqmol 313s ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 313s - { + 313s - "xqm_type": "1", + 313s - "mol": { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0AoAAAAAwMHQDgAAAADAQMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=",+ 313s - "smiles": "COc1cc[nH]n1" + 313s - } + 313s - } + 313s - 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, fa... 313s + ^ 313s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, false, true); 313s - mol_to_xqmol 313s ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 313s - { + 313s - "xqm_type": "1", + 313s - "mol": { + 313s - "pkl": "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",+ 313s - "smarts": "[#6]-[#8]-[#6&D3]1:[#7&D2]:[#7&D2]:[#6&D2]:[#6&D2]:1" + 313s - } + 313s - } + 313s - 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, fa... 313s + ^ 313s -- substructure searching 313s select 'Cc1[nH]nc(F)c1'::mol @> mol_to_xqmol('Cc1n[nH]c(F)c1'::mol); 313s - ?column? 313s ----------- 313s - t 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select 'Cc1[nH]nc(F)c1'::mol @> mol_to_xqmol('Cc1n[nH]c(F)c1... 313s + ^ 313s select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH]c(F)c1'::mol)); 313s - substruct 313s ------------ 313s - t 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH... 313s + ^ 313s select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH]c(F)n1'::mol)); 313s - substruct 313s ------------ 313s - f 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH... 313s + ^ 313s select substruct('COC'::mol,'COC |LN:1:1.3|'::mol); 313s - substruct 313s ------------ 313s - t 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select substruct('COC'::mol,'COC |LN:1:1.3|'::mol); 313s + ^ 313s select substruct('COC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 313s - substruct 313s ------------ 313s - t 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select substruct('COC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::m... 313s + ^ 313s select substruct('COOC'::mol,'COC |LN:1:1.3|'::mol); 313s - substruct 313s ------------ 313s - f 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select substruct('COOC'::mol,'COC |LN:1:1.3|'::mol); 313s + ^ 313s select substruct('COOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 313s - substruct 313s ------------ 313s - t 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select substruct('COOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::... 313s + ^ 313s select substruct('COOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 313s - substruct 313s ------------ 313s - t 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select substruct('COOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|':... 313s + ^ 313s select substruct('COOOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 313s - substruct 313s ------------ 313s - f 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select substruct('COOOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'... 313s + ^ 313s select 'COc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 313s - ?column? 313s ----------- 313s - t 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...'COc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 313s + ^ 313s select 'COc1[n][nH]cc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 313s - ?column? 313s ----------- 313s - t 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...Oc1[n][nH]cc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 313s + ^ 313s select 'COOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 313s - ?column? 313s ----------- 313s - t 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...COOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 313s + ^ 313s select 'COOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 313s - ?column? 313s ----------- 313s - t 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...OOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 313s + ^ 313s select 'COOOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 313s - ?column? 313s ----------- 313s - f 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...OOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 313s + ^ 313s -- edge cases and error handling 313s select mol_to_xqmol('C1'::mol); 313s -ERROR: could not create molecule from SMILES 'C1' 313s +ERROR: type "mol" does not exist 313s LINE 1: select mol_to_xqmol('C1'::mol); 313s - ^ 313s + ^ 313s select mol_to_xqmol('c1cc1'::mol); 313s -ERROR: MolToXQMol: Can't kekulize mol. Unkekulized atoms: 0 1 2 313s +ERROR: type "mol" does not exist 313s +LINE 1: select mol_to_xqmol('c1cc1'::mol); 313s + ^ 313s select mol_to_xqmol('COC1=NNC=C1'::mol); 313s - mol_to_xqmol 313s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 313s - { + 313s - "xqm_type": "3", + 313s - "tautomers": [ + 313s - { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0AoAAAAAwMHQDgAAAADAQMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 313s - "smiles": "COc1cc[nH]n1" + 313s - }, + 313s - { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0A4AAAAAwEDB2AoAAAAAwMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 313s - "smiles": "COc1ccn[nH]1" + 313s - } + 313s - ], + 313s - "template": { + 313s - "pkl": "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",+ 313s - "smarts": "[#6]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 313s - }, + 313s - "modifiedAtoms": [ + 313s - "3", + 313s - "4" + 313s - ], + 313s - "modifiedBonds": [ + 313s - "2", + 313s - "4", + 313s - "5", + 313s - "6" + 313s - ] + 313s - } + 313s - 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select mol_to_xqmol('COC1=NNC=C1'::mol); 313s + ^ 313s select 'CCOC1=NNC=C1'::mol@>mol_to_xqmol('COC1=NNC=C1'::mol); 313s - ?column? 313s ----------- 313s - t 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select 'CCOC1=NNC=C1'::mol@>mol_to_xqmol('COC1=NNC=C1'::mol)... 313s + ^ 313s select mol_to_xqmol('CCCC'::mol); 313s - mol_to_xqmol 313s ----------------------------------------------------------------------------------------------------------------------------------------- 313s - { + 313s - "xqm_type": "1", + 313s - "mol": { + 313s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAEAAAAAwAAAIABBgBgAAAAAQMGAGAAAAACAgYAYAAAAAICBgBgAAAAAQMLAAEAAQIAAgMAFAAAAAAXBAAAAAAAAAAW",+ 313s - "smiles": "CCCC" + 313s - } + 313s - } + 313s - 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select mol_to_xqmol('CCCC'::mol); 313s + ^ 313s select 'CCCCOC'::mol@>mol_to_xqmol('CCCC'::mol); 313s - ?column? 313s ----------- 313s - t 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select 'CCCCOC'::mol@>mol_to_xqmol('CCCC'::mol); 313s + ^ 313s -- interaction with the generic groups 313s select 'COC1=NNC(CC)=C1'::mol @>> mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 313s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 313s - ?column? 313s ----------- 313s - f 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select 'COC1=NNC(CC)=C1'::mol @>> mol_adjust_query_propertie... 313s + ^ 313s select 'COC1=NNC(C=C)=C1'::mol @>> mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 313s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 313s - ?column? 313s ----------- 313s - t 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select 'COC1=NNC(C=C)=C1'::mol @>> mol_adjust_query_properti... 313s + ^ 313s select 'COC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 313s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 313s - ?column? 313s ----------- 313s - f 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select 'COC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_qu... 313s + ^ 313s select 'COC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 313s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 313s - ?column? 313s ----------- 313s - t 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select 'COC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_q... 313s + ^ 313s select 'COOC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 313s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 313s - ?column? 313s ----------- 313s - f 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select 'COOC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_q... 313s + ^ 313s select 'COOC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 313s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 313s - ?column? 313s ----------- 313s - t 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select 'COOC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_... 313s + ^ 313s -- problems we've encountered 313s 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); 313s - ?column? 313s ----------- 313s - t 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: ...ect 'CCOC(=O)c1cc2n(n1)C(C(=O)O)Nc1cc(Cl)ccc1-2'::mol @> mol... 313s + ^ 313s -- link nodes and variable attachment points 313s select 'Cc1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 313s Mrv2305 09052314502D 313s @@ -466,11 +184,9 @@ 313s M V30 END BOND 313s M V30 END CTAB 313s M END')); 313s - ?column? 313s ----------- 313s - t 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select 'Cc1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_... 313s + ^ 313s select 'c1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 313s Mrv2305 09052314502D 313s 313s @@ -509,8 +225,6 @@ 313s M V30 END BOND 313s M V30 END CTAB 313s M END')); 313s - ?column? 313s ----------- 313s - f 313s -(1 row) 313s - 313s +ERROR: type "mol" does not exist 313s +LINE 1: select 'c1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_c... 313s + ^ 313s ### End 17 installcheck (FAILED with exit code 1) ### 313s autopkgtest [03:59:46]: test installcheck: -----------------------] 317s autopkgtest [03:59:50]: test installcheck: - - - - - - - - - - results - - - - - - - - - - 317s installcheck FAIL non-zero exit status 1 321s autopkgtest [03:59:54]: @@@@@@@@@@@@@@@@@@@@ summary 321s installcheck FAIL non-zero exit status 1