0s autopkgtest [03:46:44]: starting date and time: 2024-11-14 03:46:44+0000 0s autopkgtest [03:46:44]: git checkout: 6f3be7a8 Fix armhf LXD image generation for plucky 0s autopkgtest [03:46:44]: host juju-7f2275-prod-proposed-migration-environment-20; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.vv7eqt67/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --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' -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest-s390x --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-20@bos03-s390x-6.secgroup --name adt-plucky-s390x-rdkit-20241114-034644-juju-7f2275-prod-proposed-migration-environment-20-13809071-f551-4772-b5ab-d8d8f415df43 --image adt/ubuntu-plucky-s390x-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-20 --net-id=net_prod-proposed-migration-s390x -e TERM=linux -e ''"'"'http_proxy=http://squid.internal:3128'"'"'' -e ''"'"'https_proxy=http://squid.internal:3128'"'"'' -e ''"'"'no_proxy=127.0.0.1,127.0.1.1,login.ubuntu.com,localhost,localdomain,novalocal,internal,archive.ubuntu.com,ports.ubuntu.com,security.ubuntu.com,ddebs.ubuntu.com,changelogs.ubuntu.com,keyserver.ubuntu.com,launchpadlibrarian.net,launchpadcontent.net,launchpad.net,10.24.0.0/24,keystone.ps5.canonical.com,objectstorage.prodstack5.canonical.com'"'"'' --mirror=http://ftpmaster.internal/ubuntu/ 87s autopkgtest [03:48:11]: testbed dpkg architecture: s390x 87s autopkgtest [03:48:11]: testbed apt version: 2.9.8 87s autopkgtest [03:48:11]: @@@@@@@@@@@@@@@@@@@@ test bed setup 88s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [73.9 kB] 88s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [7016 B] 88s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [991 kB] 88s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [101 kB] 88s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [15.4 kB] 88s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x Packages [111 kB] 88s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x Packages [686 kB] 89s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse s390x Packages [5544 B] 89s Fetched 1991 kB in 1s (2399 kB/s) 89s Reading package lists... 91s Reading package lists... 91s Building dependency tree... 91s Reading state information... 91s Calculating upgrade... 91s The following packages will be upgraded: 91s bpfcc-tools bpftrace libbpfcc libgnutls30t64 libgpgme11t64 91s libjson-glib-1.0-0 libjson-glib-1.0-common libnewt0.52 libutempter0 91s python3-bpfcc python3-newt whiptail 91s 12 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 91s Need to get 4407 kB of archives. 91s After this operation, 67.6 kB of additional disk space will be used. 91s Get:1 http://ftpmaster.internal/ubuntu plucky/main s390x libgnutls30t64 s390x 3.8.8-2ubuntu1 [950 kB] 92s Get:2 http://ftpmaster.internal/ubuntu plucky/main s390x python3-newt s390x 0.52.24-2ubuntu4 [21.6 kB] 92s Get:3 http://ftpmaster.internal/ubuntu plucky/main s390x libnewt0.52 s390x 0.52.24-2ubuntu4 [51.1 kB] 92s Get:4 http://ftpmaster.internal/ubuntu plucky/main s390x whiptail s390x 0.52.24-2ubuntu4 [18.8 kB] 92s Get:5 http://ftpmaster.internal/ubuntu plucky/main s390x libbpfcc s390x 0.30.0+ds-1ubuntu5 [677 kB] 92s Get:6 http://ftpmaster.internal/ubuntu plucky/main s390x python3-bpfcc all 0.30.0+ds-1ubuntu5 [40.4 kB] 92s Get:7 http://ftpmaster.internal/ubuntu plucky/main s390x bpfcc-tools all 0.30.0+ds-1ubuntu5 [697 kB] 92s Get:8 http://ftpmaster.internal/ubuntu plucky/main s390x bpftrace s390x 0.21.2-2ubuntu2 [1718 kB] 92s Get:9 http://ftpmaster.internal/ubuntu plucky/main s390x libgpgme11t64 s390x 1.23.2-5ubuntu4 [151 kB] 92s Get:10 http://ftpmaster.internal/ubuntu plucky/main s390x libjson-glib-1.0-common all 1.10.0+ds-3 [5586 B] 92s Get:11 http://ftpmaster.internal/ubuntu plucky/main s390x libjson-glib-1.0-0 s390x 1.10.0+ds-3 [67.5 kB] 92s Get:12 http://ftpmaster.internal/ubuntu plucky/main s390x libutempter0 s390x 1.2.1-4 [9708 B] 93s Fetched 4407 kB in 1s (3440 kB/s) 93s (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 ... 55510 files and directories currently installed.) 93s Preparing to unpack .../libgnutls30t64_3.8.8-2ubuntu1_s390x.deb ... 93s Unpacking libgnutls30t64:s390x (3.8.8-2ubuntu1) over (3.8.6-2ubuntu1) ... 93s Setting up libgnutls30t64:s390x (3.8.8-2ubuntu1) ... 93s (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 ... 55510 files and directories currently installed.) 93s Preparing to unpack .../00-python3-newt_0.52.24-2ubuntu4_s390x.deb ... 93s Unpacking python3-newt:s390x (0.52.24-2ubuntu4) over (0.52.24-2ubuntu3) ... 93s Preparing to unpack .../01-libnewt0.52_0.52.24-2ubuntu4_s390x.deb ... 93s Unpacking libnewt0.52:s390x (0.52.24-2ubuntu4) over (0.52.24-2ubuntu3) ... 93s Preparing to unpack .../02-whiptail_0.52.24-2ubuntu4_s390x.deb ... 93s Unpacking whiptail (0.52.24-2ubuntu4) over (0.52.24-2ubuntu3) ... 93s Preparing to unpack .../03-libbpfcc_0.30.0+ds-1ubuntu5_s390x.deb ... 93s Unpacking libbpfcc:s390x (0.30.0+ds-1ubuntu5) over (0.30.0+ds-1ubuntu4) ... 93s Preparing to unpack .../04-python3-bpfcc_0.30.0+ds-1ubuntu5_all.deb ... 93s Unpacking python3-bpfcc (0.30.0+ds-1ubuntu5) over (0.30.0+ds-1ubuntu4) ... 93s Preparing to unpack .../05-bpfcc-tools_0.30.0+ds-1ubuntu5_all.deb ... 93s Unpacking bpfcc-tools (0.30.0+ds-1ubuntu5) over (0.30.0+ds-1ubuntu4) ... 93s Preparing to unpack .../06-bpftrace_0.21.2-2ubuntu2_s390x.deb ... 93s Unpacking bpftrace (0.21.2-2ubuntu2) over (0.21.2-2) ... 93s Preparing to unpack .../07-libgpgme11t64_1.23.2-5ubuntu4_s390x.deb ... 93s Unpacking libgpgme11t64:s390x (1.23.2-5ubuntu4) over (1.18.0-4.1ubuntu4) ... 93s Preparing to unpack .../08-libjson-glib-1.0-common_1.10.0+ds-3_all.deb ... 93s Unpacking libjson-glib-1.0-common (1.10.0+ds-3) over (1.10.0+ds-2) ... 93s Preparing to unpack .../09-libjson-glib-1.0-0_1.10.0+ds-3_s390x.deb ... 93s Unpacking libjson-glib-1.0-0:s390x (1.10.0+ds-3) over (1.10.0+ds-2) ... 93s Preparing to unpack .../10-libutempter0_1.2.1-4_s390x.deb ... 93s Unpacking libutempter0:s390x (1.2.1-4) over (1.2.1-3build1) ... 93s Setting up libnewt0.52:s390x (0.52.24-2ubuntu4) ... 93s Setting up python3-newt:s390x (0.52.24-2ubuntu4) ... 93s Setting up libutempter0:s390x (1.2.1-4) ... 93s Setting up whiptail (0.52.24-2ubuntu4) ... 93s Setting up libjson-glib-1.0-common (1.10.0+ds-3) ... 93s Setting up libgpgme11t64:s390x (1.23.2-5ubuntu4) ... 93s Setting up libbpfcc:s390x (0.30.0+ds-1ubuntu5) ... 93s Setting up python3-bpfcc (0.30.0+ds-1ubuntu5) ... 93s Setting up bpftrace (0.21.2-2ubuntu2) ... 93s Setting up libjson-glib-1.0-0:s390x (1.10.0+ds-3) ... 93s Setting up bpfcc-tools (0.30.0+ds-1ubuntu5) ... 93s Processing triggers for man-db (2.12.1-3) ... 94s Processing triggers for libc-bin (2.40-1ubuntu3) ... 94s Reading package lists... 94s Building dependency tree... 94s Reading state information... 94s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 95s Hit:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease 95s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 95s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 95s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 96s Reading package lists... 96s Reading package lists... 96s Building dependency tree... 96s Reading state information... 96s Calculating upgrade... 96s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 96s Reading package lists... 96s Building dependency tree... 96s Reading state information... 96s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 99s autopkgtest [03:48:22]: testbed running kernel: Linux 6.11.0-8-generic #8-Ubuntu SMP Mon Sep 16 12:49:35 UTC 2024 99s autopkgtest [03:48:23]: @@@@@@@@@@@@@@@@@@@@ apt-source rdkit 105s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed/universe rdkit 202309.3-7 (dsc) [2959 B] 105s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/universe rdkit 202309.3-7 (tar) [61.9 MB] 105s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/universe rdkit 202309.3-7 (diff) [25.2 kB] 105s gpgv: Signature made Mon Sep 23 11:07:49 2024 UTC 105s gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 105s gpgv: issuer "merkys@debian.org" 105s gpgv: Can't check signature: No public key 105s dpkg-source: warning: cannot verify inline signature for ./rdkit_202309.3-7.dsc: no acceptable signature found 109s autopkgtest [03:48:33]: testing package rdkit version 202309.3-7 109s autopkgtest [03:48:33]: build not needed 118s autopkgtest [03:48:42]: test installcheck: preparing testbed 121s Reading package lists... 121s Building dependency tree... 121s Reading state information... 121s Starting pkgProblemResolver with broken count: 0 121s Starting 2 pkgProblemResolver with broken count: 0 121s Done 121s The following additional packages will be installed: 121s fontconfig-config fonts-freefont-ttf libblas3 libboost-iostreams1.83.0 121s libboost-python1.83.0 libboost-serialization1.83.0 libcairo2 libcoordgen3 121s libfontconfig1 libfreetype6 libgfortran5 libinchi1.07 libjs-jquery 121s libjs-underscore libjson-perl liblapack3 libmaeparser1 libpixman-1-0 libpq5 121s librdkit-dev librdkit1t64 libxcb-render0 libxcb-shm0 libxrender1 libxslt1.1 121s postgresql-17 postgresql-17-rdkit postgresql-client-17 121s postgresql-client-common postgresql-common python3-numpy python3-rdkit 121s rdkit-data rdkit-doc ssl-cert 121s Suggested packages: 121s postgresql-doc-17 gcc gfortran python-numpy-doc python3-dev python3-pytest 121s Recommended packages: 121s javascript-common libjson-xs-perl 121s The following NEW packages will be installed: 121s autopkgtest-satdep fontconfig-config fonts-freefont-ttf libblas3 121s libboost-iostreams1.83.0 libboost-python1.83.0 libboost-serialization1.83.0 121s libcairo2 libcoordgen3 libfontconfig1 libfreetype6 libgfortran5 libinchi1.07 121s libjs-jquery libjs-underscore libjson-perl liblapack3 libmaeparser1 121s libpixman-1-0 libpq5 librdkit-dev librdkit1t64 libxcb-render0 libxcb-shm0 121s libxrender1 libxslt1.1 postgresql-17 postgresql-17-rdkit 121s postgresql-client-17 postgresql-client-common postgresql-common 121s python3-numpy python3-rdkit rdkit-data rdkit-doc ssl-cert 121s 0 upgraded, 36 newly installed, 0 to remove and 0 not upgraded. 121s Need to get 68.6 MB/68.6 MB of archives. 121s After this operation, 329 MB of additional disk space will be used. 121s Get:1 /tmp/autopkgtest.4g8noR/1-autopkgtest-satdep.deb autopkgtest-satdep s390x 0 [756 B] 121s Get:2 http://ftpmaster.internal/ubuntu plucky/main s390x libjson-perl all 4.10000-1 [81.9 kB] 122s Get:3 http://ftpmaster.internal/ubuntu plucky/main s390x postgresql-client-common all 262 [36.7 kB] 122s Get:4 http://ftpmaster.internal/ubuntu plucky/main s390x ssl-cert all 1.1.2ubuntu2 [18.0 kB] 122s Get:5 http://ftpmaster.internal/ubuntu plucky/main s390x postgresql-common all 262 [162 kB] 122s Get:6 http://ftpmaster.internal/ubuntu plucky/main s390x fonts-freefont-ttf all 20211204+svn4273-2 [5641 kB] 122s Get:7 http://ftpmaster.internal/ubuntu plucky/main s390x fontconfig-config s390x 2.15.0-1.1ubuntu2 [37.4 kB] 122s Get:8 http://ftpmaster.internal/ubuntu plucky/main s390x libblas3 s390x 3.12.0-3build2 [238 kB] 122s Get:9 http://ftpmaster.internal/ubuntu plucky/main s390x libboost-iostreams1.83.0 s390x 1.83.0-3.2ubuntu2 [259 kB] 122s Get:10 http://ftpmaster.internal/ubuntu plucky/main s390x libboost-python1.83.0 s390x 1.83.0-3.2ubuntu2 [312 kB] 122s Get:11 http://ftpmaster.internal/ubuntu plucky/universe s390x libboost-serialization1.83.0 s390x 1.83.0-3.2ubuntu2 [350 kB] 122s Get:12 http://ftpmaster.internal/ubuntu plucky/main s390x libfreetype6 s390x 2.13.3+dfsg-1 [431 kB] 122s Get:13 http://ftpmaster.internal/ubuntu plucky/main s390x libfontconfig1 s390x 2.15.0-1.1ubuntu2 [150 kB] 122s Get:14 http://ftpmaster.internal/ubuntu plucky/main s390x libpixman-1-0 s390x 0.44.0-3 [201 kB] 122s Get:15 http://ftpmaster.internal/ubuntu plucky/main s390x libxcb-render0 s390x 1.17.0-2 [17.0 kB] 122s Get:16 http://ftpmaster.internal/ubuntu plucky/main s390x libxcb-shm0 s390x 1.17.0-2 [5862 B] 122s Get:17 http://ftpmaster.internal/ubuntu plucky/main s390x libxrender1 s390x 1:0.9.10-1.1build1 [20.4 kB] 122s Get:18 http://ftpmaster.internal/ubuntu plucky/main s390x libcairo2 s390x 1.18.2-2 [580 kB] 122s Get:19 http://ftpmaster.internal/ubuntu plucky/universe s390x libcoordgen3 s390x 3.0.2-1 [196 kB] 122s Get:20 http://ftpmaster.internal/ubuntu plucky/main s390x libgfortran5 s390x 14.2.0-8ubuntu1 [587 kB] 122s Get:21 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x libinchi1.07 s390x 1.07.1+dfsg-4ubuntu1 [654 kB] 122s Get:22 http://ftpmaster.internal/ubuntu plucky/main s390x libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 122s Get:23 http://ftpmaster.internal/ubuntu plucky/main s390x libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 122s Get:24 http://ftpmaster.internal/ubuntu plucky/main s390x liblapack3 s390x 3.12.0-3build2 [2953 kB] 122s Get:25 http://ftpmaster.internal/ubuntu plucky/universe s390x libmaeparser1 s390x 1.3.1-1build1 [107 kB] 122s Get:26 http://ftpmaster.internal/ubuntu plucky/main s390x libpq5 s390x 17.0-1 [252 kB] 122s Get:27 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x librdkit1t64 s390x 202309.3-7 [5460 kB] 123s Get:28 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x librdkit-dev s390x 202309.3-7 [300 kB] 123s Get:29 http://ftpmaster.internal/ubuntu plucky/main s390x libxslt1.1 s390x 1.1.39-0exp1ubuntu1 [169 kB] 123s Get:30 http://ftpmaster.internal/ubuntu plucky/main s390x postgresql-client-17 s390x 17.0-1 [2129 kB] 123s Get:31 http://ftpmaster.internal/ubuntu plucky/main s390x postgresql-17 s390x 17.0-1 [19.1 MB] 123s Get:32 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x postgresql-17-rdkit s390x 202309.3-7 [416 kB] 123s Get:33 http://ftpmaster.internal/ubuntu plucky/main s390x python3-numpy s390x 1:1.26.4+ds-11build1 [4113 kB] 123s Get:34 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x rdkit-data all 202309.3-7 [12.6 MB] 123s Get:35 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x python3-rdkit s390x 202309.3-7 [4827 kB] 124s Get:36 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x rdkit-doc all 202309.3-7 [5829 kB] 124s Preconfiguring packages ... 124s Fetched 68.6 MB in 2s (27.9 MB/s) 124s Selecting previously unselected package libjson-perl. 124s (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 ... 55511 files and directories currently installed.) 124s Preparing to unpack .../00-libjson-perl_4.10000-1_all.deb ... 124s Unpacking libjson-perl (4.10000-1) ... 124s Selecting previously unselected package postgresql-client-common. 124s Preparing to unpack .../01-postgresql-client-common_262_all.deb ... 124s Unpacking postgresql-client-common (262) ... 124s Selecting previously unselected package ssl-cert. 124s Preparing to unpack .../02-ssl-cert_1.1.2ubuntu2_all.deb ... 124s Unpacking ssl-cert (1.1.2ubuntu2) ... 124s Selecting previously unselected package postgresql-common. 124s Preparing to unpack .../03-postgresql-common_262_all.deb ... 124s Adding 'diversion of /usr/bin/pg_config to /usr/bin/pg_config.libpq-dev by postgresql-common' 124s Unpacking postgresql-common (262) ... 124s Selecting previously unselected package fonts-freefont-ttf. 124s Preparing to unpack .../04-fonts-freefont-ttf_20211204+svn4273-2_all.deb ... 124s Unpacking fonts-freefont-ttf (20211204+svn4273-2) ... 124s Selecting previously unselected package fontconfig-config. 124s Preparing to unpack .../05-fontconfig-config_2.15.0-1.1ubuntu2_s390x.deb ... 124s Unpacking fontconfig-config (2.15.0-1.1ubuntu2) ... 124s Selecting previously unselected package libblas3:s390x. 124s Preparing to unpack .../06-libblas3_3.12.0-3build2_s390x.deb ... 124s Unpacking libblas3:s390x (3.12.0-3build2) ... 124s Selecting previously unselected package libboost-iostreams1.83.0:s390x. 124s Preparing to unpack .../07-libboost-iostreams1.83.0_1.83.0-3.2ubuntu2_s390x.deb ... 124s Unpacking libboost-iostreams1.83.0:s390x (1.83.0-3.2ubuntu2) ... 124s Selecting previously unselected package libboost-python1.83.0. 124s Preparing to unpack .../08-libboost-python1.83.0_1.83.0-3.2ubuntu2_s390x.deb ... 124s Unpacking libboost-python1.83.0 (1.83.0-3.2ubuntu2) ... 124s Selecting previously unselected package libboost-serialization1.83.0:s390x. 124s Preparing to unpack .../09-libboost-serialization1.83.0_1.83.0-3.2ubuntu2_s390x.deb ... 124s Unpacking libboost-serialization1.83.0:s390x (1.83.0-3.2ubuntu2) ... 124s Selecting previously unselected package libfreetype6:s390x. 124s Preparing to unpack .../10-libfreetype6_2.13.3+dfsg-1_s390x.deb ... 124s Unpacking libfreetype6:s390x (2.13.3+dfsg-1) ... 124s Selecting previously unselected package libfontconfig1:s390x. 124s Preparing to unpack .../11-libfontconfig1_2.15.0-1.1ubuntu2_s390x.deb ... 124s Unpacking libfontconfig1:s390x (2.15.0-1.1ubuntu2) ... 124s Selecting previously unselected package libpixman-1-0:s390x. 124s Preparing to unpack .../12-libpixman-1-0_0.44.0-3_s390x.deb ... 124s Unpacking libpixman-1-0:s390x (0.44.0-3) ... 124s Selecting previously unselected package libxcb-render0:s390x. 124s Preparing to unpack .../13-libxcb-render0_1.17.0-2_s390x.deb ... 124s Unpacking libxcb-render0:s390x (1.17.0-2) ... 124s Selecting previously unselected package libxcb-shm0:s390x. 124s Preparing to unpack .../14-libxcb-shm0_1.17.0-2_s390x.deb ... 124s Unpacking libxcb-shm0:s390x (1.17.0-2) ... 124s Selecting previously unselected package libxrender1:s390x. 124s Preparing to unpack .../15-libxrender1_1%3a0.9.10-1.1build1_s390x.deb ... 124s Unpacking libxrender1:s390x (1:0.9.10-1.1build1) ... 124s Selecting previously unselected package libcairo2:s390x. 124s Preparing to unpack .../16-libcairo2_1.18.2-2_s390x.deb ... 124s Unpacking libcairo2:s390x (1.18.2-2) ... 124s Selecting previously unselected package libcoordgen3:s390x. 124s Preparing to unpack .../17-libcoordgen3_3.0.2-1_s390x.deb ... 124s Unpacking libcoordgen3:s390x (3.0.2-1) ... 124s Selecting previously unselected package libgfortran5:s390x. 124s Preparing to unpack .../18-libgfortran5_14.2.0-8ubuntu1_s390x.deb ... 124s Unpacking libgfortran5:s390x (14.2.0-8ubuntu1) ... 124s Selecting previously unselected package libinchi1.07. 124s Preparing to unpack .../19-libinchi1.07_1.07.1+dfsg-4ubuntu1_s390x.deb ... 124s Unpacking libinchi1.07 (1.07.1+dfsg-4ubuntu1) ... 124s Selecting previously unselected package libjs-jquery. 124s Preparing to unpack .../20-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 124s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 124s Selecting previously unselected package libjs-underscore. 124s Preparing to unpack .../21-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 124s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 124s Selecting previously unselected package liblapack3:s390x. 124s Preparing to unpack .../22-liblapack3_3.12.0-3build2_s390x.deb ... 124s Unpacking liblapack3:s390x (3.12.0-3build2) ... 125s Selecting previously unselected package libmaeparser1:s390x. 125s Preparing to unpack .../23-libmaeparser1_1.3.1-1build1_s390x.deb ... 125s Unpacking libmaeparser1:s390x (1.3.1-1build1) ... 125s Selecting previously unselected package libpq5:s390x. 125s Preparing to unpack .../24-libpq5_17.0-1_s390x.deb ... 125s Unpacking libpq5:s390x (17.0-1) ... 125s Selecting previously unselected package librdkit1t64. 125s Preparing to unpack .../25-librdkit1t64_202309.3-7_s390x.deb ... 125s Unpacking librdkit1t64 (202309.3-7) ... 125s Selecting previously unselected package librdkit-dev. 125s Preparing to unpack .../26-librdkit-dev_202309.3-7_s390x.deb ... 125s Unpacking librdkit-dev (202309.3-7) ... 125s Selecting previously unselected package libxslt1.1:s390x. 125s Preparing to unpack .../27-libxslt1.1_1.1.39-0exp1ubuntu1_s390x.deb ... 125s Unpacking libxslt1.1:s390x (1.1.39-0exp1ubuntu1) ... 125s Selecting previously unselected package postgresql-client-17. 125s Preparing to unpack .../28-postgresql-client-17_17.0-1_s390x.deb ... 125s Unpacking postgresql-client-17 (17.0-1) ... 125s Selecting previously unselected package postgresql-17. 125s Preparing to unpack .../29-postgresql-17_17.0-1_s390x.deb ... 125s Unpacking postgresql-17 (17.0-1) ... 125s Selecting previously unselected package postgresql-17-rdkit. 125s Preparing to unpack .../30-postgresql-17-rdkit_202309.3-7_s390x.deb ... 125s Unpacking postgresql-17-rdkit (202309.3-7) ... 125s Selecting previously unselected package python3-numpy. 125s Preparing to unpack .../31-python3-numpy_1%3a1.26.4+ds-11build1_s390x.deb ... 125s Unpacking python3-numpy (1:1.26.4+ds-11build1) ... 125s Selecting previously unselected package rdkit-data. 125s Preparing to unpack .../32-rdkit-data_202309.3-7_all.deb ... 125s Unpacking rdkit-data (202309.3-7) ... 125s Selecting previously unselected package python3-rdkit. 125s Preparing to unpack .../33-python3-rdkit_202309.3-7_s390x.deb ... 125s Unpacking python3-rdkit (202309.3-7) ... 126s Selecting previously unselected package rdkit-doc. 126s Preparing to unpack .../34-rdkit-doc_202309.3-7_all.deb ... 126s Unpacking rdkit-doc (202309.3-7) ... 126s Selecting previously unselected package autopkgtest-satdep. 126s Preparing to unpack .../35-1-autopkgtest-satdep.deb ... 126s Unpacking autopkgtest-satdep (0) ... 126s Setting up postgresql-client-common (262) ... 126s Setting up libboost-python1.83.0 (1.83.0-3.2ubuntu2) ... 126s Setting up libpixman-1-0:s390x (0.44.0-3) ... 126s Setting up libxrender1:s390x (1:0.9.10-1.1build1) ... 126s Setting up libxcb-render0:s390x (1.17.0-2) ... 126s Setting up libpq5:s390x (17.0-1) ... 126s Setting up fonts-freefont-ttf (20211204+svn4273-2) ... 126s Setting up libxcb-shm0:s390x (1.17.0-2) ... 126s Setting up rdkit-data (202309.3-7) ... 126s Setting up libboost-serialization1.83.0:s390x (1.83.0-3.2ubuntu2) ... 126s Setting up libblas3:s390x (3.12.0-3build2) ... 126s update-alternatives: using /usr/lib/s390x-linux-gnu/blas/libblas.so.3 to provide /usr/lib/s390x-linux-gnu/libblas.so.3 (libblas.so.3-s390x-linux-gnu) in auto mode 126s Setting up libfreetype6:s390x (2.13.3+dfsg-1) ... 126s Setting up ssl-cert (1.1.2ubuntu2) ... 126s Created symlink '/etc/systemd/system/multi-user.target.wants/ssl-cert.service' → '/usr/lib/systemd/system/ssl-cert.service'. 127s Setting up libboost-iostreams1.83.0:s390x (1.83.0-3.2ubuntu2) ... 127s Setting up libgfortran5:s390x (14.2.0-8ubuntu1) ... 127s Setting up libjson-perl (4.10000-1) ... 127s Setting up libxslt1.1:s390x (1.1.39-0exp1ubuntu1) ... 127s Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 127s Setting up libcoordgen3:s390x (3.0.2-1) ... 127s Setting up libinchi1.07 (1.07.1+dfsg-4ubuntu1) ... 127s Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 127s Setting up liblapack3:s390x (3.12.0-3build2) ... 127s update-alternatives: using /usr/lib/s390x-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/s390x-linux-gnu/liblapack.so.3 (liblapack.so.3-s390x-linux-gnu) in auto mode 127s Setting up postgresql-client-17 (17.0-1) ... 127s 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 127s Setting up fontconfig-config (2.15.0-1.1ubuntu2) ... 127s Setting up rdkit-doc (202309.3-7) ... 127s Setting up libmaeparser1:s390x (1.3.1-1build1) ... 127s Setting up postgresql-common (262) ... 127s 127s Creating config file /etc/postgresql-common/createcluster.conf with new version 127s Building PostgreSQL dictionaries from installed myspell/hunspell packages... 127s Removing obsolete dictionary files: 128s Created symlink '/etc/systemd/system/multi-user.target.wants/postgresql.service' → '/usr/lib/systemd/system/postgresql.service'. 128s Setting up python3-numpy (1:1.26.4+ds-11build1) ... 130s Setting up libfontconfig1:s390x (2.15.0-1.1ubuntu2) ... 130s Setting up postgresql-17 (17.0-1) ... 130s Creating new PostgreSQL cluster 17/main ... 130s /usr/lib/postgresql/17/bin/initdb -D /var/lib/postgresql/17/main --auth-local peer --auth-host scram-sha-256 --no-instructions 130s The files belonging to this database system will be owned by user "postgres". 130s This user must also own the server process. 130s 130s The database cluster will be initialized with locale "C.UTF-8". 130s The default database encoding has accordingly been set to "UTF8". 130s The default text search configuration will be set to "english". 130s 130s Data page checksums are disabled. 130s 130s fixing permissions on existing directory /var/lib/postgresql/17/main ... ok 130s creating subdirectories ... ok 130s selecting dynamic shared memory implementation ... posix 130s selecting default "max_connections" ... 100 130s selecting default "shared_buffers" ... 128MB 130s selecting default time zone ... Etc/UTC 130s creating configuration files ... ok 130s running bootstrap script ... ok 130s performing post-bootstrap initialization ... ok 130s syncing data to disk ... ok 133s Setting up libcairo2:s390x (1.18.2-2) ... 133s Setting up librdkit1t64 (202309.3-7) ... 133s Setting up postgresql-17-rdkit (202309.3-7) ... 133s Setting up python3-rdkit (202309.3-7) ... 134s Setting up librdkit-dev (202309.3-7) ... 134s Setting up autopkgtest-satdep (0) ... 134s Processing triggers for man-db (2.12.1-3) ... 134s Processing triggers for libc-bin (2.40-1ubuntu3) ... 136s (Reading database ... 65084 files and directories currently installed.) 136s Removing autopkgtest-satdep (0) ... 137s autopkgtest [03:49:01]: test installcheck: [----------------------- 137s ### PostgreSQL 17 installcheck ### 137s Creating new PostgreSQL cluster 17/regress ... 140s make: Entering directory '/tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit' 140s echo "# +++ regress install-check in +++" && /usr/lib/postgresql/17/lib/pgxs/src/makefiles/../../src/test/regress/pg_regress --inputdir=/tmp/autopkgtest.4g8noR/build.g1x/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 140s # +++ regress install-check in +++ 140s # using postmaster on localhost, port 5433 140s not ok 1 - rdkit-91 50 ms 140s not ok 2 - props 15 ms 140s not ok 3 - btree 15 ms 140s not ok 4 - molgist 15 ms 140s not ok 5 - bfpgist-91 13 ms 140s not ok 6 - bfpgin 14 ms 140s not ok 7 - sfpgist 13 ms 140s not ok 8 - slfpgist 13 ms 140s not ok 9 - fps 15 ms 140s not ok 10 - reaction 21 ms 140s not ok 11 - fmcs 13 ms 140s not ok 12 - query 13 ms 140s # 13 of 13 tests failed. 140s # The differences that caused some tests to fail can be viewed in the file "/tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/regression.diffs". 140s # A copy of the test summary that you see above is saved in the file "/tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/regression.out". 140s make: *** [/usr/lib/postgresql/17/lib/pgxs/src/makefiles/pgxs.mk:436: installcheck] Error 1 140s not ok 13 - xqm 14 ms 140s 1..13 140s make: Leaving directory '/tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit' 140s *** /tmp/pg_virtualenv.AYwo1G/log/postgresql-17-regress.log (last 100 lines) *** 140s 2024-11-14 03:49:04.403 UTC [5244] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 18 140s 2024-11-14 03:49:04.403 UTC [5244] ubuntu@contrib_regression STATEMENT: select 'CCCCOC'::mol@>mol_to_xqmol('CCCC'::mol); 140s 2024-11-14 03:49:04.403 UTC [5244] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 27 140s 2024-11-14 03:49:04.403 UTC [5244] ubuntu@contrib_regression STATEMENT: select 'COC1=NNC(CC)=C1'::mol @>> mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 140s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 140s 2024-11-14 03:49:04.403 UTC [5244] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 28 140s 2024-11-14 03:49:04.403 UTC [5244] 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, 140s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 140s 2024-11-14 03:49:04.404 UTC [5244] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 27 140s 2024-11-14 03:49:04.404 UTC [5244] 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, 140s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 140s 2024-11-14 03:49:04.404 UTC [5244] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 28 140s 2024-11-14 03:49:04.404 UTC [5244] 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, 140s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 140s 2024-11-14 03:49:04.404 UTC [5244] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 28 140s 2024-11-14 03:49:04.404 UTC [5244] 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, 140s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 140s 2024-11-14 03:49:04.404 UTC [5244] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 29 140s 2024-11-14 03:49:04.404 UTC [5244] 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, 140s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 140s 2024-11-14 03:49:04.404 UTC [5244] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 54 140s 2024-11-14 03:49:04.404 UTC [5244] 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); 140s 2024-11-14 03:49:04.404 UTC [5244] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 33 140s 2024-11-14 03:49:04.404 UTC [5244] ubuntu@contrib_regression STATEMENT: select 'Cc1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 140s Mrv2305 09052314502D 140s 140s 0 0 0 0 0 999 V3000 140s M V30 BEGIN CTAB 140s M V30 COUNTS 13 13 0 0 0 140s M V30 BEGIN ATOM 140s M V30 1 N -4.75 1.9567 0 0 140s M V30 2 C -6.0837 1.1867 0 0 140s M V30 3 C -6.0837 -0.3534 0 0 140s M V30 4 C -4.75 -1.1234 0 0 140s M V30 5 C -3.4163 -0.3534 0 0 140s M V30 6 C -3.4163 1.1867 0 0 140s M V30 7 N -1.9692 1.7134 0 0 140s M V30 8 N -1.8822 -0.7768 0 0 140s M V30 9 C -1.0211 0.4999 0 0 140s M V30 10 C 0.5179 0.5536 0 0 140s M V30 11 N 1.2409 1.9133 0 0 140s M V30 12 * -5.6391 -0.0967 0 0 140s M V30 13 C -5.6391 -2.4067 0 0 140s M V30 END ATOM 140s M V30 BEGIN BOND 140s M V30 1 1 1 2 140s M V30 2 2 2 3 140s M V30 3 1 3 4 140s M V30 4 2 4 5 140s M V30 5 1 5 6 140s M V30 6 2 1 6 140s M V30 7 1 8 9 140s M V30 8 1 7 6 140s M V30 9 1 5 8 140s M V30 10 2 7 9 140s M V30 11 1 9 10 140s M V30 12 1 10 11 140s M V30 13 1 12 13 ENDPTS=(3 4 3 2) ATTACH=ANY 140s M V30 END BOND 140s M V30 END CTAB 140s M END')); 140s 2024-11-14 03:49:04.404 UTC [5244] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 32 140s 2024-11-14 03:49:04.404 UTC [5244] ubuntu@contrib_regression STATEMENT: select 'c1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 140s Mrv2305 09052314502D 140s 140s 0 0 0 0 0 999 V3000 140s M V30 BEGIN CTAB 140s M V30 COUNTS 13 13 0 0 0 140s M V30 BEGIN ATOM 140s M V30 1 N -4.75 1.9567 0 0 140s M V30 2 C -6.0837 1.1867 0 0 140s M V30 3 C -6.0837 -0.3534 0 0 140s M V30 4 C -4.75 -1.1234 0 0 140s M V30 5 C -3.4163 -0.3534 0 0 140s M V30 6 C -3.4163 1.1867 0 0 140s M V30 7 N -1.9692 1.7134 0 0 140s M V30 8 N -1.8822 -0.7768 0 0 140s M V30 9 C -1.0211 0.4999 0 0 140s M V30 10 C 0.5179 0.5536 0 0 140s M V30 11 N 1.2409 1.9133 0 0 140s M V30 12 * -5.6391 -0.0967 0 0 140s M V30 13 C -5.6391 -2.4067 0 0 140s M V30 END ATOM 140s M V30 BEGIN BOND 140s M V30 1 1 1 2 140s M V30 2 2 2 3 140s M V30 3 1 3 4 140s M V30 4 2 4 5 140s M V30 5 1 5 6 140s M V30 6 2 1 6 140s M V30 7 1 8 9 140s M V30 8 1 7 6 140s M V30 9 1 5 8 140s M V30 10 2 7 9 140s M V30 11 1 9 10 140s M V30 12 1 10 11 140s M V30 13 1 12 13 ENDPTS=(3 4 3 2) ATTACH=ANY 140s M V30 END BOND 140s M V30 END CTAB 140s M END')); 140s Dropping cluster 17/regress ... 140s **** /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/regression.diffs **** 140s diff -U3 /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/rdkit-91_1.out /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/rdkit-91.out 140s --- /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/rdkit-91_1.out 2024-11-14 03:48:32.000000000 +0000 140s +++ /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/rdkit-91.out 2024-11-14 03:49:04.192409105 +0000 140s @@ -4,181 +4,160 @@ 140s -- 140s SET client_min_messages = warning; 140s \set ECHO none 140s +ERROR: commutator operator = is already the commutator of operator = 140s RESET client_min_messages; 140s +SET extra_float_digits=0; 140s SELECT is_valid_smiles('c1ccccc1'); 140s - is_valid_smiles 140s ------------------ 140s - t 140s -(1 row) 140s - 140s +ERROR: function is_valid_smiles(unknown) does not exist 140s +LINE 1: SELECT is_valid_smiles('c1ccccc1'); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT mol_from_smiles('c1ccccc1'); 140s - mol_from_smiles 140s ------------------ 140s - c1ccccc1 140s -(1 row) 140s - 140s +ERROR: function mol_from_smiles(unknown) does not exist 140s +LINE 1: SELECT mol_from_smiles('c1ccccc1'); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT is_valid_smiles('c1ccccc'); 140s - is_valid_smiles 140s ------------------ 140s - f 140s -(1 row) 140s - 140s +ERROR: function is_valid_smiles(unknown) does not exist 140s +LINE 1: SELECT is_valid_smiles('c1ccccc'); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT mol_from_smiles('c1ccccc'); 140s -WARNING: could not create molecule from SMILES 'c1ccccc' 140s - mol_from_smiles 140s ------------------ 140s - 140s -(1 row) 140s - 140s +ERROR: function mol_from_smiles(unknown) does not exist 140s +LINE 1: SELECT mol_from_smiles('c1ccccc'); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT mol_from_smiles('cccccc'); 140s -WARNING: could not create molecule from SMILES 'cccccc' 140s - mol_from_smiles 140s ------------------ 140s - 140s -(1 row) 140s - 140s +ERROR: function mol_from_smiles(unknown) does not exist 140s +LINE 1: SELECT mol_from_smiles('cccccc'); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT is_valid_smiles('c1cccn1'); 140s - is_valid_smiles 140s ------------------ 140s - f 140s -(1 row) 140s - 140s +ERROR: function is_valid_smiles(unknown) does not exist 140s +LINE 1: SELECT is_valid_smiles('c1cccn1'); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT is_valid_smarts('c1ccc[n,c]1'); 140s - is_valid_smarts 140s ------------------ 140s - t 140s -(1 row) 140s - 140s -SELECT mol_from_smarts('c1ccc[n,c]1'); 140s - mol_from_smarts 140s ------------------ 140s - *1cccc1 140s -(1 row) 140s - 140s +ERROR: function is_valid_smarts(unknown) does not exist 140s +LINE 1: SELECT is_valid_smarts('c1ccc[n,c]1'); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +SELECT qmol_from_smarts('c1ccc[n,c]1'); 140s +ERROR: function qmol_from_smarts(unknown) does not exist 140s +LINE 1: SELECT qmol_from_smarts('c1ccc[n,c]1'); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT is_valid_smarts('c1ccc'); 140s - is_valid_smarts 140s ------------------ 140s - f 140s -(1 row) 140s - 140s -SELECT mol_from_smarts('c1ccc'); 140s -WARNING: could not create molecule from SMILES 'c1ccc' 140s - mol_from_smarts 140s ------------------ 140s - 140s -(1 row) 140s - 140s +ERROR: function is_valid_smarts(unknown) does not exist 140s +LINE 1: SELECT is_valid_smarts('c1ccc'); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +SELECT qmol_from_smarts('c1ccc'); 140s +ERROR: function qmol_from_smarts(unknown) does not exist 140s +LINE 1: SELECT qmol_from_smarts('c1ccc'); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT mol_to_smiles(mol_from_smiles('c1ccccc1')); 140s - mol_to_smiles 140s ---------------- 140s - c1ccccc1 140s -(1 row) 140s - 140s +ERROR: function mol_from_smiles(unknown) does not exist 140s +LINE 1: SELECT mol_to_smiles(mol_from_smiles('c1ccccc1')); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT mol_to_smarts(mol_from_smiles('c1ccccc1')); 140s - mol_to_smarts 140s ----------------------------------- 140s - [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 140s -(1 row) 140s - 140s +ERROR: function mol_from_smiles(unknown) does not exist 140s +LINE 1: SELECT mol_to_smarts(mol_from_smiles('c1ccccc1')); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT mol_to_smarts('c1cccc[n,c]1'::qmol); 140s - mol_to_smarts 140s ---------------- 140s - c1cccc[n,c]1 140s -(1 row) 140s - 140s +ERROR: type "qmol" does not exist 140s +LINE 1: SELECT mol_to_smarts('c1cccc[n,c]1'::qmol); 140s + ^ 140s SELECT mol_to_smiles('c1cccc[n,c]1'::qmol); 140s - mol_to_smiles 140s ---------------- 140s - *1ccccc1 140s -(1 row) 140s - 140s +ERROR: type "qmol" does not exist 140s +LINE 1: SELECT mol_to_smiles('c1cccc[n,c]1'::qmol); 140s + ^ 140s SELECT is_valid_smiles(''); 140s - is_valid_smiles 140s ------------------ 140s - t 140s -(1 row) 140s - 140s +ERROR: function is_valid_smiles(unknown) does not exist 140s +LINE 1: SELECT is_valid_smiles(''); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT mol_from_smiles(''); 140s - mol_from_smiles 140s ------------------ 140s - 140s -(1 row) 140s - 140s +ERROR: function mol_from_smiles(unknown) does not exist 140s +LINE 1: SELECT mol_from_smiles(''); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT mol_to_smiles(mol_from_smiles('')); 140s - mol_to_smiles 140s ---------------- 140s - 140s -(1 row) 140s - 140s +ERROR: function mol_from_smiles(unknown) does not exist 140s +LINE 1: SELECT mol_to_smiles(mol_from_smiles('')); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s CREATE TABLE pgmol (id int, m mol); 140s +ERROR: type "mol" does not exist 140s +LINE 1: CREATE TABLE pgmol (id int, m mol); 140s + ^ 140s \copy pgmol from 'data/data' 140s +ERROR: relation "pgmol" does not exist 140s CREATE UNIQUE INDEX mol_ididx ON pgmol (id); 140s +ERROR: relation "pgmol" does not exist 140s SELECT count(*) FROM pgmol; 140s - count 140s -------- 140s - 1000 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol; 140s + ^ 140s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 140s - count 140s -------- 140s - 901 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 140s + ^ 140s SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 140s - count 140s -------- 140s - 245 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 140s + ^ 140s SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 140s - count 140s -------- 140s - 901 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 140s + ^ 140s SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 140s - count 140s -------- 140s - 245 140s -(1 row) 140s - 140s -SELECT count(*) FROM pgmol WHERE m @> mol_from_smarts('c1ccccc1'); 140s - count 140s -------- 140s - 901 140s -(1 row) 140s - 140s -SELECT count(*) FROM pgmol WHERE m @> mol_from_smarts('c1cccnc1'); 140s - count 140s -------- 140s - 245 140s -(1 row) 140s - 140s -SELECT count(*) FROM pgmol WHERE m @> mol_from_smarts('c1ccc[n,c]c1'); 140s - count 140s -------- 140s - 939 140s -(1 row) 140s - 140s -SELECT count(*) FROM pgmol WHERE mol_from_smarts('c1ccccc1') <@ m; 140s - count 140s -------- 140s - 901 140s -(1 row) 140s - 140s -SELECT count(*) FROM pgmol WHERE mol_from_smarts('c1ccc[n,c]c1') <@ m; 140s - count 140s -------- 140s - 939 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 140s + ^ 140s +SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1ccccc1'); 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cc... 140s + ^ 140s +SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cccnc1'); 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cc... 140s + ^ 140s +SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1ccc[n,c]c1'); 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cc... 140s + ^ 140s +SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccccc1') <@ m; 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccccc1'... 140s + ^ 140s +SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccc[n,c]c1') <@ m; 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccc[n,c... 140s + ^ 140s SELECT id, rdkit_fp(m) AS f, maccs_fp(m) as maccsf INTO pgbfp FROM pgmol; 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: ...kit_fp(m) AS f, maccs_fp(m) as maccsf INTO pgbfp FROM pgmol; 140s + ^ 140s CREATE UNIQUE INDEX bfp_ididx ON pgbfp (id); 140s +ERROR: relation "pgbfp" does not exist 140s SELECT id, morgan_fp(m,1) AS f INTO pgsfp FROM pgmol; 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT id, morgan_fp(m,1) AS f INTO pgsfp FROM pgmol; 140s + ^ 140s CREATE UNIQUE INDEX sfp_ididx ON pgsfp (id); 140s +ERROR: relation "pgsfp" does not exist 140s SELECT id, torsion_fp(m) AS f INTO pgtorsfp FROM pgmol; 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT id, torsion_fp(m) AS f INTO pgtorsfp FROM pgmol; 140s + ^ 140s SELECT id, atompair_fp(m) AS f INTO pgpairfp FROM pgmol; 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT id, atompair_fp(m) AS f INTO pgpairfp FROM pgmol; 140s + ^ 140s set rdkit.tanimoto_threshold=0.5; 140s set rdkit.dice_threshold=0.5; 140s SELECT 140s @@ -188,10 +167,9 @@ 140s (SELECT * FROM pgbfp ORDER BY id) AS t 140s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) % f 140s LIMIT 10; 140s - id | tanimoto_sml 140s -----+-------------- 140s -(0 rows) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 5: (SELECT * FROM pgbfp ORDER BY id) AS t 140s + ^ 140s SELECT 140s id, 140s dice_sml(rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol), f) 140s @@ -199,10 +177,9 @@ 140s (SELECT * FROM pgbfp ORDER BY id) AS t 140s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) % f 140s LIMIT 10; 140s - id | dice_sml 140s -----+---------- 140s -(0 rows) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 5: (SELECT * FROM pgbfp ORDER BY id) AS t 140s + ^ 140s SELECT 140s id, 140s tanimoto_sml(rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol), f) 140s @@ -210,20 +187,9 @@ 140s (SELECT * FROM pgbfp ORDER BY id) AS t 140s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) # f 140s LIMIT 10; 140s - id | tanimoto_sml 140s ---------+--------------------- 140s - 66722 | 0.3601036269430052 140s - 498250 | 0.3682983682983683 140s - 576770 | 0.35368421052631577 140s - 644427 | 0.3370165745856354 140s - 645921 | 0.36594202898550726 140s - 690546 | 0.402 140s - 698576 | 0.4226579520697168 140s - 714484 | 0.3830734966592428 140s - 771595 | 0.34393638170974156 140s - 788060 | 0.33386581469648563 140s -(10 rows) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 5: (SELECT * FROM pgbfp ORDER BY id) AS t 140s + ^ 140s SELECT 140s id, 140s dice_sml(rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol), f), 140s @@ -232,20 +198,9 @@ 140s (SELECT * FROM pgbfp ORDER BY id) AS t 140s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) # f 140s LIMIT 10; 140s - id | dice_sml | size 140s ---------+--------------------+------ 140s - 66722 | 0.5295238095238095 | 1024 140s - 498250 | 0.5383304940374787 | 1024 140s - 576770 | 0.5225505443234837 | 1024 140s - 644427 | 0.5041322314049587 | 1024 140s - 645921 | 0.5358090185676393 | 1024 140s - 690546 | 0.5734664764621968 | 1024 140s - 698576 | 0.5941807044410413 | 1024 140s - 714484 | 0.5539452495974235 | 1024 140s - 771595 | 0.5118343195266272 | 1024 140s - 788060 | 0.5005988023952096 | 1024 140s -(10 rows) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 6: (SELECT * FROM pgbfp ORDER BY id) AS t 140s + ^ 140s set rdkit.tanimoto_threshold=0.4; 140s SELECT 140s id, 140s @@ -254,11 +209,9 @@ 140s (SELECT * FROM pgsfp ORDER BY id) AS t 140s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)))'::mol, 1) % f 140s LIMIT 10; 140s - id | tanimoto_sml 140s ----------+-------------------- 140s - 3761688 | 0.4418604651162791 140s -(1 row) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 140s + ^ 140s SELECT 140s id, 140s dice_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)))'::mol, 1), f) 140s @@ -266,11 +219,9 @@ 140s (SELECT * FROM pgsfp ORDER BY id) AS t 140s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)))'::mol, 1) % f 140s LIMIT 10; 140s - id | dice_sml 140s ----------+-------------------- 140s - 3761688 | 0.6129032258064516 140s -(1 row) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 140s + ^ 140s SELECT 140s id, 140s tanimoto_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f) 140s @@ -278,15 +229,9 @@ 140s (SELECT * FROM pgsfp ORDER BY id) AS t 140s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1) # f 140s LIMIT 10; 140s - id | tanimoto_sml 140s -----------+--------------------- 140s - 902176 | 0.34782608695652173 140s - 2952787 | 0.36585365853658536 140s - 5281628 | 0.34615384615384615 140s - 10560368 | 0.4358974358974359 140s - 16196768 | 0.375 140s -(5 rows) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 140s + ^ 140s SELECT 140s id, 140s dice_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f) 140s @@ -294,93 +239,67 @@ 140s (SELECT * FROM pgsfp ORDER BY id) AS t 140s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1) # f 140s LIMIT 10; 140s - id | dice_sml 140s -----------+-------------------- 140s - 902176 | 0.5161290322580645 140s - 2952787 | 0.5357142857142857 140s - 5281628 | 0.5142857142857142 140s - 10560368 | 0.6071428571428571 140s - 16196768 | 0.5454545454545454 140s -(5 rows) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 140s + ^ 140s 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; 140s - sml 140s --------------------- 140s - 0.8846153846153846 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...dice_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), m... 140s + ^ 140s 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; 140s - sml 140s --------------------- 140s - 0.8846153846153846 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ..._sml(featmorgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f... 140s + ^ 140s 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; 140s - sml 140s --------------------- 140s - 0.8888888888888888 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...ce_sml(morganbv_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), m... 140s + ^ 140s 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; 140s - sml 140s --------------------- 140s - 0.9032258064516129 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...ml(featmorganbv_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f... 140s + ^ 140s select 'Cc1ccccc1'::mol@='c1ccccc1C'::mol; 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'Cc1ccccc1'::mol@='c1ccccc1C'::mol; 140s + ^ 140s select 'Cc1ccccc1'::mol@='c1ccccc1CC'::mol; 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'Cc1ccccc1'::mol@='c1ccccc1CC'::mol; 140s + ^ 140s select 'Cc1ccccc1'::mol@='c1cccnc1C'::mol; 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'Cc1ccccc1'::mol@='c1cccnc1C'::mol; 140s + ^ 140s select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCOCC1'),torsion_fp('OCC1CCOCC1')); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: function torsion_fp(unknown) does not exist 140s +LINE 1: select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCN... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCOCC1'),torsion_fp('NCC1CCOCC1')); 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: function torsion_fp(unknown) does not exist 140s +LINE 1: select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCN... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=add(torsion_fp('CCC1CCOCC1'),torsion_fp('OCC1CCOCC1')); 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: function torsion_fp(unknown) does not exist 140s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=add(torsion_fp('CCC1CCOCC1'),torsion_fp('NCC1CCOCC1')); 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: function torsion_fp(unknown) does not exist 140s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')); 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: function torsion_fp(unknown) does not exist 140s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCOCC1'),torsion_fp('OCC1CCOCC1')); 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: function torsion_fp(unknown) does not exist 140s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s select is_valid_ctab('chiral1.mol 140s ChemDraw04200416412D 140s 140s @@ -395,17 +314,15 @@ 140s 1 4 1 1 140s 1 5 1 0 140s M END'); 140s - is_valid_ctab 140s ---------------- 140s - t 140s -(1 row) 140s - 140s +ERROR: function is_valid_ctab(unknown) does not exist 140s +LINE 1: select is_valid_ctab('chiral1.mol 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s select is_valid_ctab('invalid'); 140s - is_valid_ctab 140s ---------------- 140s - f 140s -(1 row) 140s - 140s +ERROR: function is_valid_ctab(unknown) does not exist 140s +LINE 1: select is_valid_ctab('invalid'); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s select mol_from_ctab('chiral1.mol 140s ChemDraw04200416412D 140s 140s @@ -420,45 +337,22 @@ 140s 1 4 1 1 140s 1 5 1 0 140s M END'); 140s - mol_from_ctab 140s ----------------- 140s - C[C@](F)(Cl)Br 140s -(1 row) 140s - 140s +ERROR: function mol_from_ctab(unknown) does not exist 140s +LINE 1: select mol_from_ctab('chiral1.mol 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s -- mol_to_ctab() - suppress auto-generation of depiction. 140s select mol_to_ctab(mol('CCC'), false); 140s - mol_to_ctab 140s ------------------------------------------------------------------------ 140s - + 140s - RDKit 2D + 140s - + 140s - 3 2 0 0 0 0 0 0 0 0999 V2000 + 140s - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - 1 2 1 0 + 140s - 2 3 1 0 + 140s - M END + 140s - 140s -(1 row) 140s - 140s +ERROR: function mol(unknown) does not exist 140s +LINE 1: select mol_to_ctab(mol('CCC'), false); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s -- mol_to_ctab() - with auto-generated depiction. 140s select mol_to_ctab(mol('CCC')); 140s - mol_to_ctab 140s ------------------------------------------------------------------------ 140s - + 140s - RDKit 2D + 140s - + 140s - 3 2 0 0 0 0 0 0 0 0999 V2000 + 140s - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - 1 2 1 0 + 140s - 2 3 1 0 + 140s - M END + 140s - 140s -(1 row) 140s - 140s +ERROR: function mol(unknown) does not exist 140s +LINE 1: select mol_to_ctab(mol('CCC')); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s -- mol_to_ctab() - should preserve existing/input depiction. Note the 140s -- extra 'true' parameter to 'mol_from_ctab()' that forces the cartridge 140s -- to preserve the input conformer. Otherwise the conformer will be lost. 140s @@ -476,164 +370,348 @@ 140s 1 4 1 1 140s 1 5 1 0 140s M END', true)); 140s - mol_to_ctab 140s ------------------------------------------------------------------------ 140s - + 140s - RDKit 2D + 140s - + 140s - 5 4 0 0 0 0 0 0 0 0999 V2000 + 140s - -0.0141 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - 0.8109 0.0553 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - -0.4266 0.7697 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - -0.0141 -0.7697 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - -0.8109 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - 1 2 1 0 + 140s - 1 3 1 0 + 140s - 1 4 1 0 + 140s - 1 5 1 6 + 140s - M END + 140s - 140s -(1 row) 140s - 140s +ERROR: function mol_from_ctab(unknown, boolean) does not exist 140s +LINE 1: select mol_to_ctab(mol_from_ctab('chiral1.mol 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +-- mol_to_ctab() - force v3000. 140s +select mol_to_ctab(mol('CCC'), false, true); 140s +ERROR: function mol(unknown) does not exist 140s +LINE 1: select mol_to_ctab(mol('CCC'), false, true); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +select mol_to_v3kctab(mol('CCC'), false); 140s +ERROR: function mol(unknown) does not exist 140s +LINE 1: select mol_to_v3kctab(mol('CCC'), false); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s select all_values_lt(torsion_fp('c1ccccc1C'::mol),2); 140s - all_values_lt 140s ---------------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select all_values_lt(torsion_fp('c1ccccc1C'::mol),2); 140s + ^ 140s select all_values_lt(torsion_fp('c1ccccc1C'::mol),3); 140s - all_values_lt 140s ---------------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select all_values_lt(torsion_fp('c1ccccc1C'::mol),3); 140s + ^ 140s select all_values_gt(torsion_fp('c1ccccc1C'::mol),1); 140s - all_values_gt 140s ---------------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select all_values_gt(torsion_fp('c1ccccc1C'::mol),1); 140s + ^ 140s select all_values_gt(torsion_fp('c1ccccc1C'::mol),2); 140s - all_values_gt 140s ---------------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select all_values_gt(torsion_fp('c1ccccc1C'::mol),2); 140s + ^ 140s select is_valid_mol_pkl('foo'::bytea); 140s - is_valid_mol_pkl 140s ------------------- 140s - f 140s -(1 row) 140s - 140s +ERROR: function is_valid_mol_pkl(bytea) does not exist 140s +LINE 1: select is_valid_mol_pkl('foo'::bytea); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s select is_valid_mol_pkl(mol_to_pkl('c1ccccc1'::mol)); 140s - is_valid_mol_pkl 140s ------------------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select is_valid_mol_pkl(mol_to_pkl('c1ccccc1'::mol)); 140s + ^ 140s select mol_from_pkl(mol_to_pkl('c1ccccc1'::mol)); 140s - mol_from_pkl 140s --------------- 140s - c1ccccc1 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select mol_from_pkl(mol_to_pkl('c1ccccc1'::mol)); 140s + ^ 140s select tanimoto_sml(morganbv_fp('c1ccccn1'::mol),morganbv_fp('c1ccccc1'::mol)); 140s - tanimoto_sml 140s --------------------- 140s - 0.3333333333333333 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select tanimoto_sml(morganbv_fp('c1ccccn1'::mol),morganbv_fp... 140s + ^ 140s select tanimoto_sml(bfp_from_binary_text(bfp_to_binary_text(morganbv_fp('c1ccccn1'::mol))), 140s bfp_from_binary_text(bfp_to_binary_text(morganbv_fp('c1ccccc1'::mol)))); 140s - tanimoto_sml 140s --------------------- 140s - 0.3333333333333333 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...nary_text(bfp_to_binary_text(morganbv_fp('c1ccccn1'::mol))), 140s + ^ 140s -- GitHub issue 9 140s 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; 140s - mol 140s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 140s - 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 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...1C98C42C24C89C1CC8C4C1C%122C27C4%11C76C65C3CC6C7C4C12'::mol; 140s + ^ 140s -- chiral matching 140s +set rdkit.do_chiral_sss=false; 140s select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 140s - match 140s -------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 140s + ^ 140s select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 140s - match 140s -------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 140s + ^ 140s select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 140s - match 140s -------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 140s + ^ 140s set rdkit.do_chiral_sss=true; 140s select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 140s - match 140s -------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 140s + ^ 140s select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 140s - match 140s -------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 140s + ^ 140s select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 140s - match 140s -------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 140s + ^ 140s +set rdkit.do_chiral_sss=false; 140s +-- github #2790 140s set rdkit.do_chiral_sss=false; 140s +select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 140s + ^ 140s +select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 140s + ^ 140s +select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 140s + ^ 140s +select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 140s + ^ 140s +select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 140s + ^ 140s +select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 140s + ^ 140s +set rdkit.do_chiral_sss=true; 140s +select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 140s + ^ 140s +select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 140s + ^ 140s +select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 140s + ^ 140s +select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 140s + ^ 140s +select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 140s + ^ 140s +select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 140s + ^ 140s +set rdkit.do_chiral_sss=false; 140s +-- Enhanced stereo 140s +set rdkit.do_chiral_sss=false; 140s +set rdkit.do_enhanced_stereo_sss=false; /* has no effect when do_chiral_sss is false */ 140s +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; 140s +ERROR: type "mol" does not exist 140s +LINE 2: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 140s + ^ 140s +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; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 140s + ^ 140s +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; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 140s + ^ 140s +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; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 140s + ^ 140s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 140s + ^ 140s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 140s + ^ 140s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 140s + ^ 140s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 140s + ^ 140s +set rdkit.do_enhanced_stereo_sss=true; /* has no effect when do_chiral_sss is false */ 140s +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; 140s +ERROR: type "mol" does not exist 140s +LINE 2: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 140s + ^ 140s +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; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 140s + ^ 140s +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; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 140s + ^ 140s +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; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 140s + ^ 140s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 140s + ^ 140s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 140s + ^ 140s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 140s + ^ 140s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 140s + ^ 140s +set rdkit.do_chiral_sss=true; 140s +set rdkit.do_enhanced_stereo_sss=false; 140s +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; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 140s + ^ 140s +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; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 140s + ^ 140s +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; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 140s + ^ 140s +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; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 140s + ^ 140s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 140s + ^ 140s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 140s + ^ 140s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 140s + ^ 140s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 140s + ^ 140s +set rdkit.do_enhanced_stereo_sss=true; /* now we expect to see an effect */ 140s +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; 140s +ERROR: type "mol" does not exist 140s +LINE 2: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 140s + ^ 140s +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; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 140s + ^ 140s +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; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 140s + ^ 140s +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; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 140s + ^ 140s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 140s + ^ 140s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 140s + ^ 140s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 140s + ^ 140s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 140s + ^ 140s +set rdkit.do_chiral_sss=false; 140s +set rdkit.do_enhanced_stereo_sss=false; 140s +-- forcing chiral queries 140s +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); 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol,'C[C@@... 140s + ^ 140s +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); 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol,'C[C@@... 140s + ^ 140s +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); 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol,'C[C@@... 140s + ^ 140s +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); 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol,'C[C@@... 140s + ^ 140s -- substructure counts 140s select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol); 140s - substruct_count 140s ------------------ 140s - 1 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol); 140s + ^ 140s select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol,false); 140s - substruct_count 140s ------------------ 140s - 2 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol,false... 140s + ^ 140s +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); 140s +ERROR: type "mol" does not exist 140s +LINE 1: ..._count('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccc... 140s + ^ 140s +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); 140s +ERROR: type "mol" does not exist 140s +LINE 1: ..._count('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccc... 140s + ^ 140s +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); 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccc... 140s + ^ 140s +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); 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccc... 140s + ^ 140s +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); 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccc... 140s + ^ 140s +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); 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccc... 140s + ^ 140s -- special queries 140s select 'c1ccc[nH]1'::mol@>mol_from_smiles('c1cccn1[H]') as match; 140s - match 140s -------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'c1ccc[nH]1'::mol@>mol_from_smiles('c1cccn1[H]') as m... 140s + ^ 140s select 'c1cccn1C'::mol@>mol_from_smiles('c1cccn1[H]') as match; 140s - match 140s -------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'c1cccn1C'::mol@>mol_from_smiles('c1cccn1[H]') as mat... 140s + ^ 140s select 'c1ccc[nH]1'::mol@>qmol_from_smiles('c1cccn1[H]') as match; 140s - match 140s -------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'c1ccc[nH]1'::mol@>qmol_from_smiles('c1cccn1[H]') as ... 140s + ^ 140s select 'c1cccn1C'::mol@>qmol_from_smiles('c1cccn1[H]') as match; 140s - match 140s -------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'c1cccn1C'::mol@>qmol_from_smiles('c1cccn1[H]') as ma... 140s + ^ 140s select 'c1ccc[nH]1'::mol@>mol_from_ctab('query 140s Mrv0541 04021509592D 140s 140s @@ -651,11 +729,9 @@ 140s 3 4 1 0 0 0 0 140s 1 6 1 0 0 0 0 140s M END') as match; 140s - match 140s -------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'c1ccc[nH]1'::mol@>mol_from_ctab('query 140s + ^ 140s select 'c1cccn1C'::mol@>mol_from_ctab('query 140s Mrv0541 04021509592D 140s 140s @@ -673,11 +749,9 @@ 140s 3 4 1 0 0 0 0 140s 1 6 1 0 0 0 0 140s M END') as match; 140s - match 140s -------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'c1cccn1C'::mol@>mol_from_ctab('query 140s + ^ 140s select 'c1ccc[nH]1'::mol@>qmol_from_ctab('query 140s Mrv0541 04021509592D 140s 140s @@ -695,11 +769,9 @@ 140s 3 4 1 0 0 0 0 140s 1 6 1 0 0 0 0 140s M END') as match; 140s - match 140s -------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'c1ccc[nH]1'::mol@>qmol_from_ctab('query 140s + ^ 140s select 'c1cccn1C'::mol@>qmol_from_ctab('query 140s Mrv0541 04021509592D 140s 140s @@ -717,162 +789,358 @@ 140s 3 4 1 0 0 0 0 140s 1 6 1 0 0 0 0 140s M END') as match; 140s - match 140s -------- 140s - f 140s -(1 row) 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'c1cccn1C'::mol@>qmol_from_ctab('query 140s + ^ 140s +-- github #4787: 140s +select mol_to_smarts(qmol_from_ctab('query 140s + Mrv0541 04021509592D 140s + 140s + 6 6 0 0 0 0 999 V2000 140s + -0.2652 0.7248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 140s + -0.9796 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 140s + -0.9796 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 140s + 0.4493 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 140s + 0.4493 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 140s + -0.2652 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 140s + 1 2 1 0 0 0 0 140s + 2 3 2 0 0 0 0 140s + 4 5 2 0 0 0 0 140s + 1 5 1 0 0 0 0 140s + 3 4 1 0 0 0 0 140s + 1 6 1 0 0 0 0 140s +M END')); 140s +ERROR: function qmol_from_ctab(unknown) does not exist 140s +LINE 1: select mol_to_smarts(qmol_from_ctab('query 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +select mol_to_smarts(qmol_from_ctab('query 140s + Mrv0541 04021509592D 140s 140s + 6 6 0 0 0 0 999 V2000 140s + -0.2652 0.7248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 140s + -0.9796 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 140s + -0.9796 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 140s + 0.4493 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 140s + 0.4493 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 140s + -0.2652 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 140s + 1 2 4 0 0 0 0 140s + 2 3 4 0 0 0 0 140s + 4 5 4 0 0 0 0 140s + 1 5 4 0 0 0 0 140s + 3 4 4 0 0 0 0 140s + 1 6 1 0 0 0 0 140s +M END')); 140s +ERROR: function qmol_from_ctab(unknown) does not exist 140s +LINE 1: select mol_to_smarts(qmol_from_ctab('query 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +select mol_to_smarts(qmol_from_ctab('Boronate acid/ester(aryl) 140s + SciTegic12012112112D 140s + 140s + 5 4 0 0 0 0 999 V2000 140s + 1.7243 -2.7324 0.0000 A 0 0 140s + 2.7559 -2.1456 0.0000 C 0 0 140s + 3.7808 -2.7324 0.0000 B 0 0 140s + 4.8057 -2.1456 0.0000 O 0 0 140s + 3.7808 -3.9190 0.0000 O 0 0 140s + 1 2 4 0 0 1 0 140s + 2 3 1 0 140s + 3 4 1 0 140s + 3 5 1 0 140s +M END')); 140s +ERROR: function qmol_from_ctab(unknown) does not exist 140s +LINE 1: select mol_to_smarts(qmol_from_ctab('Boronate acid/ester(ary... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +select mol_to_smarts(qmol_from_smiles('c:c')); 140s +ERROR: function qmol_from_smiles(unknown) does not exist 140s +LINE 1: select mol_to_smarts(qmol_from_smiles('c:c')); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +select mol_to_smarts(qmol_from_smiles('C1=CC=CC=C1')); 140s +ERROR: function qmol_from_smiles(unknown) does not exist 140s +LINE 1: select mol_to_smarts(qmol_from_smiles('C1=CC=CC=C1')); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s -- mol_adjust_query_properties 140s select 'C1CC1OC'::mol @> 'C1CC1O*'::mol; 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1CC1OC'::mol @> 'C1CC1O*'::mol; 140s + ^ 140s select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O... 140s + ^ 140s select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol,'{"makeDummiesQueries":false}'); 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O... 140s + ^ 140s select 'CC1CC1OC'::mol @> 'C1CC1O*'::mol; 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'CC1CC1OC'::mol @> 'C1CC1O*'::mol; 140s + ^ 140s select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol); 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1... 140s + ^ 140s select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol,'{"adjustDegree":false}'); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1... 140s + ^ 140s select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1CC1CO*'::mol); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1... 140s + ^ 140s select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1CC1CO*'::mol,'{"adjustDegreeFlags":"IGNOREDUMMIES"}'); 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1... 140s + ^ 140s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 140s + ^ 140s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORENONE"}'); 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 140s + ^ 140s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNOREALL"}'); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 140s + ^ 140s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORECHAINS"}'); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 140s + ^ 140s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS"}'); 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 140s + ^ 140s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS|IGNORECHAINS"}'); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 140s + ^ 140s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol); 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 140s + ^ 140s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORENONE"}'); 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 140s + ^ 140s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNOREALL"}'); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 140s + ^ 140s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORECHAINS"}'); 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 140s + ^ 140s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS"}'); 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 140s + ^ 140s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS|IGNORECHAINS"}'); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 140s + ^ 140s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"bogus"}'); 140s -ERROR: bad which string provided 'BOGUS' 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 140s + ^ 140s select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol); 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties... 140s + ^ 140s select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegree":false}'); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties... 140s + ^ 140s select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegree":false,"adjustHeavyDegree":true}'); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties... 140s + ^ 140s +select mol_to_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::mol)); 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...to_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::mol)); 140s + ^ 140s +select mol_to_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::qmol)); 140s +ERROR: type "qmol" does not exist 140s +LINE 1: ...o_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::qmol)); 140s + ^ 140s -- CXSmiles 140s -SELECT mol_to_smiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:4,5|')); 140s - mol_to_smiles 140s ------------------------------- 140s - C[C@H](F)[C@H](C)[C@@H](C)Br 140s -(1 row) 140s - 140s -SELECT mol_to_cxsmiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:4,5|')); 140s - mol_to_cxsmiles 140s -------------------------------------------- 140s - C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:4,5| 140s -(1 row) 140s - 140s +SELECT mol_to_smiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 140s +ERROR: function mol_from_smiles(unknown) does not exist 140s +LINE 1: SELECT mol_to_smiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +SELECT mol_to_cxsmiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 140s +ERROR: function mol_from_smiles(unknown) does not exist 140s +LINE 1: SELECT mol_to_cxsmiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +SELECT mol_to_cxsmarts(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 140s +ERROR: function mol_from_smiles(unknown) does not exist 140s +LINE 1: SELECT mol_to_cxsmarts(mol_from_smiles('C[C@H](F)[C@H](C)[C@... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +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|')); 140s +ERROR: function qmol_from_smarts(unknown) does not exist 140s +LINE 1: SELECT mol_to_cxsmarts(qmol_from_smarts('C[C@H]([F,Cl,Br])[C... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +-- CXSmiles from mol_out 140s +SELECT mol_out(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 140s +ERROR: function mol_from_smiles(unknown) does not exist 140s +LINE 1: SELECT mol_out(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +-- github #3688: bad input to qmol_from_ctab() crashes db 140s +select qmol_from_ctab('a'::cstring,false); 140s +ERROR: function qmol_from_ctab(cstring, boolean) does not exist 140s +LINE 1: select qmol_from_ctab('a'::cstring,false); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +-- github #3689: bad input to qmol_from_smiles() crashes db 140s +select qmol_from_smiles('a'::cstring); 140s +ERROR: function qmol_from_smiles(cstring) does not exist 140s +LINE 1: select qmol_from_smiles('a'::cstring); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +select qmol_from_smiles('C1C'::cstring); 140s +ERROR: function qmol_from_smiles(cstring) does not exist 140s +LINE 1: select qmol_from_smiles('C1C'::cstring); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +-- casting from mol to qmol 140s +select mol_from_smiles('C=C')::qmol; 140s +ERROR: type "qmol" does not exist 140s +LINE 1: select mol_from_smiles('C=C')::qmol; 140s + ^ 140s +-- github #5095: cannot restore molecule 140s +select mol_in('c1cccc'::cstring); 140s +ERROR: function mol_in(cstring) does not exist 140s +LINE 1: select mol_in('c1cccc'::cstring); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +select mol_in('c1cccc1'::cstring); 140s +ERROR: function mol_in(cstring) does not exist 140s +LINE 1: select mol_in('c1cccc1'::cstring); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +select mol_in('c1co(C)cc1'::cstring); 140s +ERROR: function mol_in(cstring) does not exist 140s +LINE 1: select mol_in('c1co(C)cc1'::cstring); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +select mol_in('c1cccc'::cstring); 140s +ERROR: function mol_in(cstring) does not exist 140s +LINE 1: select mol_in('c1cccc'::cstring); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +select mol_in('CN(=O)=O'::cstring); 140s +ERROR: function mol_in(cstring) does not exist 140s +LINE 1: select mol_in('CN(=O)=O'::cstring); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +select 'CN(=O)=O'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'CN(=O)=O'::mol; 140s + ^ 140s +select 'c1cccc1'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'c1cccc1'::mol; 140s + ^ 140s +select 'c1co(C)cc1'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'c1co(C)cc1'::mol; 140s + ^ 140s +select mol_in('c1cccc1'::cstring) @> '[r5]'::qmol; 140s +ERROR: function mol_in(cstring) does not exist 140s +LINE 1: select mol_in('c1cccc1'::cstring) @> '[r5]'::qmol; 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +select 'c1cccc1'::mol @> '[r5]'::qmol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'c1cccc1'::mol @> '[r5]'::qmol; 140s + ^ 140s +select mol_in('Cc1ccc2c(c1)-n1-c(=O)c=cc(=O)-n-2-c2cc(C)ccc2-1'); 140s +ERROR: function mol_in(unknown) does not exist 140s +LINE 1: select mol_in('Cc1ccc2c(c1)-n1-c(=O)c=cc(=O)-n-2-c2cc(C)ccc2... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +select 'c1cccc1'::text::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'c1cccc1'::text::mol; 140s + ^ 140s +select 'c1cccc1'::varchar::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'c1cccc1'::varchar::mol; 140s + ^ 140s +select mol_from_smiles('CCN(=O)=O') @> 'CN(=O)=O'; 140s +ERROR: function mol_from_smiles(unknown) does not exist 140s +LINE 1: select mol_from_smiles('CCN(=O)=O') @> 'CN(=O)=O'; 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +-- github #6002: molcmp failure 140s +select mol_cmp(mol_from_ctab(' 140s + Mrv2211 02092314292D 140s + 140s + 5 4 0 0 0 0 999 V2000 140s + 0.0000 3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 140s + 0.7145 4.0145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 140s + 1.4290 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 140s + 1.1270 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 140s + 0.3020 4.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 140s + 1 2 6 0 0 0 0 140s + 2 3 2 0 0 0 0 140s + 2 4 2 0 0 0 0 140s + 2 5 6 0 0 0 0 140s +M END'),mol_from_ctab(' 140s + Mrv2211 02092314292D 140s + 140s + 5 4 0 0 0 0 999 V2000 140s + 0.0000 3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 140s + 0.7145 4.0145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 140s + 1.4290 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 140s + 1.1270 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 140s + 0.3020 4.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 140s + 1 2 6 0 0 0 0 140s + 2 3 2 0 0 0 0 140s + 2 4 2 0 0 0 0 140s + 2 5 6 0 0 0 0 140s +M END')); 140s +ERROR: function mol_from_ctab(unknown) does not exist 140s +LINE 1: select mol_cmp(mol_from_ctab(' 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s +-- mol properties being properly serialized 140s +select 'COC1=NNC=C1 |LN:1:1.3|'::mol; 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'COC1=NNC=C1 |LN:1:1.3|'::mol; 140s + ^ 140s +-- bond properties all preserved 140s +select mol_to_v3kctab(mol_from_ctab(' 140s + Mrv2211 09062306242D 140s + 140s + 0 0 0 0 0 999 V3000 140s +M V30 BEGIN CTAB 140s +M V30 COUNTS 5 3 0 0 0 140s +M V30 BEGIN ATOM 140s +M V30 1 C -7.7917 4.0833 0 0 140s +M V30 2 C -6.458 4.8533 0 0 140s +M V30 3 C -5.1243 4.0833 0 0 140s +M V30 4 * -6.458 4.34 0 0 140s +M V30 5 C -5.303 6.3405 0 0 140s +M V30 END ATOM 140s +M V30 BEGIN BOND 140s +M V30 1 1 1 2 140s +M V30 2 2 2 3 140s +M V30 3 1 4 5 ENDPTS=(3 1 2 3) ATTACH=ANY 140s +M V30 END BOND 140s +M V30 END CTAB 140s +M END')); 140s +ERROR: function mol_from_ctab(unknown) does not exist 140s +LINE 1: select mol_to_v3kctab(mol_from_ctab(' 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s diff -U3 /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/props.out /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/props.out 140s --- /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/props.out 2023-12-05 19:34:32.000000000 +0000 140s +++ /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/props.out 2024-11-14 03:49:04.212409105 +0000 140s @@ -1,341 +1,228 @@ 140s SET extra_float_digits=0; 140s SELECT mol_amw('c1ccccc1'::mol) mol_amw; 140s - mol_amw 140s ---------- 140s - 78.114 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_amw('c1ccccc1'::mol) mol_amw; 140s + ^ 140s SELECT mol_exactmw('c1ccccc1'::mol) mol_exactmw; 140s - mol_exactmw 140s -------------- 140s - 78.047 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_exactmw('c1ccccc1'::mol) mol_exactmw; 140s + ^ 140s SELECT mol_logp('c1ccccc1'::mol) mol_logp; 140s - mol_logp 140s ----------- 140s - 1.6866 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_logp('c1ccccc1'::mol) mol_logp; 140s + ^ 140s SELECT mol_hba('c1ccccc1'::mol) mol_hba; 140s - mol_hba 140s ---------- 140s - 0 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_hba('c1ccccc1'::mol) mol_hba; 140s + ^ 140s SELECT mol_hbd('c1ccccc1'::mol) mol_hbd; 140s - mol_hbd 140s ---------- 140s - 0 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_hbd('c1ccccc1'::mol) mol_hbd; 140s + ^ 140s SELECT mol_hba('c1ccncc1'::mol) mol_hba; 140s - mol_hba 140s ---------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_hba('c1ccncc1'::mol) mol_hba; 140s + ^ 140s SELECT mol_hbd('c1ccncc1'::mol) mol_hbd; 140s - mol_hbd 140s ---------- 140s - 0 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_hbd('c1ccncc1'::mol) mol_hbd; 140s + ^ 140s SELECT mol_hbd('c1ccncc1O'::mol) mol_hbd; 140s - mol_hbd 140s ---------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_hbd('c1ccncc1O'::mol) mol_hbd; 140s + ^ 140s SELECT mol_hba('c1ccncc1O'::mol) mol_hba; 140s - mol_hba 140s ---------- 140s - 2 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_hba('c1ccncc1O'::mol) mol_hba; 140s + ^ 140s SELECT mol_logp('c1ccncc1O'::mol) mol_logp; 140s - mol_logp 140s ----------- 140s - 0.7872 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_logp('c1ccncc1O'::mol) mol_logp; 140s + ^ 140s SELECT mol_chi0n('c1ccccc1O'::mol) v; 140s - v 140s ---------- 140s - 3.83396 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_chi0n('c1ccccc1O'::mol) v; 140s + ^ 140s SELECT mol_chi1n('c1ccccc1O'::mol) v; 140s - v 140s ---------- 140s - 2.13429 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_chi1n('c1ccccc1O'::mol) v; 140s + ^ 140s SELECT mol_chi2n('c1ccccc1O'::mol) v; 140s - v 140s ---------- 140s - 1.33555 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_chi2n('c1ccccc1O'::mol) v; 140s + ^ 140s SELECT mol_chi3n('c1ccccc1O'::mol) v; 140s - v 140s ----------- 140s - 0.756194 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_chi3n('c1ccccc1O'::mol) v; 140s + ^ 140s SELECT mol_chi4n('c1ccccc1O'::mol) v; 140s - v 140s ----------- 140s - 0.427994 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_chi4n('c1ccccc1O'::mol) v; 140s + ^ 140s SELECT mol_chi0v('c1ccccc1O'::mol) v; 140s - v 140s ---------- 140s - 3.83396 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_chi0v('c1ccccc1O'::mol) v; 140s + ^ 140s SELECT mol_chi1v('c1ccccc1O'::mol) v; 140s - v 140s ---------- 140s - 2.13429 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_chi1v('c1ccccc1O'::mol) v; 140s + ^ 140s SELECT mol_chi2v('c1ccccc1O'::mol) v; 140s - v 140s ---------- 140s - 1.33555 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_chi2v('c1ccccc1O'::mol) v; 140s + ^ 140s SELECT mol_chi3v('c1ccccc1O'::mol) v; 140s - v 140s ----------- 140s - 0.756194 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_chi3v('c1ccccc1O'::mol) v; 140s + ^ 140s SELECT mol_chi4v('c1ccccc1O'::mol) v; 140s - v 140s ----------- 140s - 0.427994 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_chi4v('c1ccccc1O'::mol) v; 140s + ^ 140s SELECT mol_kappa1('C12CC2C3CC13'::mol) v; 140s - v 140s ---------- 140s - 2.34375 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_kappa1('C12CC2C3CC13'::mol) v; 140s + ^ 140s SELECT mol_kappa2('CC(C)C1CCC(C)CCC1'::mol) v; 140s - v 140s ---------- 140s - 4.13265 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_kappa2('CC(C)C1CCC(C)CCC1'::mol) v; 140s + ^ 140s SELECT mol_kappa3('CC(C)C1CCC(C)CCC1'::mol) v; 140s - v 140s ---------- 140s - 2.84444 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_kappa3('CC(C)C1CCC(C)CCC1'::mol) v; 140s + ^ 140s SELECT mol_numspiroatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 140s - v 140s ---- 140s - 1 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_numspiroatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 140s + ^ 140s SELECT mol_numbridgeheadatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 140s - v 140s ---- 140s - 2 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...ELECT mol_numbridgeheadatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 140s + ^ 140s SELECT mol_numspiroatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 140s - v 140s ---- 140s - 0 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_numspiroatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 140s + ^ 140s SELECT mol_numbridgeheadatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 140s - v 140s ---- 140s - 2 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...ECT mol_numbridgeheadatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 140s + ^ 140s SELECT mol_phi('CC(C)(C)C(C)C'::mol) v; 140s - v 140s ---------- 140s - 1.85185 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_phi('CC(C)(C)C(C)C'::mol) v; 140s + ^ 140s SELECT mol_hallkieralpha('CC(O)(C)C(C)C'::mol) v; 140s - v 140s -------- 140s - -0.04 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_hallkieralpha('CC(O)(C)C(C)C'::mol) v; 140s + ^ 140s SELECT mol_numamidebonds('O=C(C)NC'::mol) v; 140s - v 140s ---- 140s - 1 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_numamidebonds('O=C(C)NC'::mol) v; 140s + ^ 140s -- Mol formula tests - SQL equivalents of tests in testMolDescriptors.py. 140s select mol_formula('[2H]C([3H])O'::mol); 140s - mol_formula 140s -------------- 140s - CH4O 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select mol_formula('[2H]C([3H])O'::mol); 140s + ^ 140s -- separateIsotopes = true 140s select mol_formula('[2H]C([3H])O'::mol, true); 140s - mol_formula 140s -------------- 140s - CH2DTO 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select mol_formula('[2H]C([3H])O'::mol, true); 140s + ^ 140s -- abbreviateHIsotopes = false 140s select mol_formula('[2H]C([3H])O'::mol, true, false); 140s - mol_formula 140s --------------- 140s - CH2[2H][3H]O 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select mol_formula('[2H]C([3H])O'::mol, true, false); 140s + ^ 140s -- 140s select mol_formula('[2H][13CH2]CO'::mol); 140s - mol_formula 140s -------------- 140s - C2H6O 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select mol_formula('[2H][13CH2]CO'::mol); 140s + ^ 140s select mol_formula('[2H][13CH2]CO'::mol, true); 140s - mol_formula 140s -------------- 140s - C[13C]H5DO 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select mol_formula('[2H][13CH2]CO'::mol, true); 140s + ^ 140s select mol_formula('[2H][13CH2]CO'::mol, true, false); 140s - mol_formula 140s ---------------- 140s - C[13C]H5[2H]O 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select mol_formula('[2H][13CH2]CO'::mol, true, false); 140s + ^ 140s -- 140s SELECT mol_numrotatablebonds('CCC'::mol) mol_numrotatablebonds; 140s - mol_numrotatablebonds 140s ------------------------ 140s - 0 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_numrotatablebonds('CCC'::mol) mol_numrotatablebon... 140s + ^ 140s SELECT mol_numrotatablebonds('CCCC'::mol) mol_numrotatablebonds; 140s - mol_numrotatablebonds 140s ------------------------ 140s - 1 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_numrotatablebonds('CCCC'::mol) mol_numrotatablebo... 140s + ^ 140s -- mol_from_smiles() shouldn't be necessary, but there's an RDKit bug (#5104) 140s SELECT mol_numrotatablebonds(mol_from_smiles('c1ccccc1c1ccc(CCC)cc1')) mol_numrotatablebonds; 140s - mol_numrotatablebonds 140s ------------------------ 140s - 3 140s -(1 row) 140s - 140s +ERROR: function mol_from_smiles(unknown) does not exist 140s +LINE 1: SELECT mol_numrotatablebonds(mol_from_smiles('c1ccccc1c1ccc(... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT mol_numheavyatoms('CCC'::mol) val; 140s - val 140s ------ 140s - 3 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_numheavyatoms('CCC'::mol) val; 140s + ^ 140s SELECT mol_numatoms('CCC'::mol) val; 140s - val 140s ------ 140s - 11 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_numatoms('CCC'::mol) val; 140s + ^ 140s SELECT mol_numheteroatoms('CCC'::mol) val; 140s - val 140s ------ 140s - 0 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_numheteroatoms('CCC'::mol) val; 140s + ^ 140s SELECT mol_numheteroatoms('CCO'::mol) val; 140s - val 140s ------ 140s - 1 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_numheteroatoms('CCO'::mol) val; 140s + ^ 140s SELECT mol_tpsa('CCC'::mol) val; 140s - val 140s ------ 140s - 0 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_tpsa('CCC'::mol) val; 140s + ^ 140s SELECT mol_tpsa('CCO'::mol) val; 140s - val 140s -------- 140s - 20.23 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_tpsa('CCO'::mol) val; 140s + ^ 140s SELECT mol_labuteasa('CCC'::mol) val; 140s - val 140s ---------- 140s - 21.4691 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_labuteasa('CCC'::mol) val; 140s + ^ 140s SELECT mol_numrings('CCC'::mol) val; 140s - val 140s ------ 140s - 0 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_numrings('CCC'::mol) val; 140s + ^ 140s SELECT mol_numrings('C1CC1'::mol) val; 140s - val 140s ------ 140s - 1 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_numrings('C1CC1'::mol) val; 140s + ^ 140s SELECT mol_murckoscaffold('c1ccccc1CCC'::mol) val; 140s - val 140s ----------- 140s - c1ccccc1 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_murckoscaffold('c1ccccc1CCC'::mol) val; 140s + ^ 140s SELECT mol_murckoscaffold('CSC(C)=O'::mol) is NULL; 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT mol_murckoscaffold('CSC(C)=O'::mol) is NULL; 140s + ^ 140s SELECT substring(mol_to_svg('CCO'::mol)::text,1,120) svg; 140s - svg 140s ---------------------------------------------- 140s - + 140s - + 140s - + 140s - = 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 140s - count 140s -------- 140s - 742 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE 140s + ^ 140s SELECT count(*) FROM pgmol WHERE 140s m > 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 140s - count 140s -------- 140s - 742 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE 140s + ^ 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=on; 140s SET enable_seqscan=off; 140s SELECT * FROM pgmol WHERE 140s m = 'Clc1nccnc1NN=Cc1ccc(Br)cc1'; 140s - id | m 140s ----------+---------------------------- 140s - 2842150 | Clc1nccnc1NN=Cc1ccc(Br)cc1 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT * FROM pgmol WHERE 140s + ^ 140s SELECT count(*) FROM pgmol WHERE 140s m < 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 140s - count 140s -------- 140s - 258 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE 140s + ^ 140s SELECT count(*) FROM pgmol WHERE 140s m <= 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 140s - count 140s -------- 140s - 258 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE 140s + ^ 140s SELECT count(*) FROM pgmol WHERE 140s m = 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 140s - count 140s -------- 140s - 0 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE 140s + ^ 140s SELECT count(*) FROM pgmol WHERE 140s m >= 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 140s - count 140s -------- 140s - 742 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE 140s + ^ 140s SELECT count(*) FROM pgmol WHERE 140s m > 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 140s - count 140s -------- 140s - 742 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE 140s + ^ 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=on; 140s SET enable_seqscan=on; 140s DROP INDEX molidx; 140s +ERROR: index "molidx" does not exist 140s CREATE INDEX fpidx ON pgbfp (f); 140s +ERROR: relation "pgbfp" does not exist 140s SET enable_indexscan=off; 140s SET enable_bitmapscan=off; 140s SET enable_seqscan=on; 140s SELECT * FROM pgbfp WHERE 140s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 140s - id | f | maccsf 140s -----+---+-------- 140s -(0 rows) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 1: SELECT * FROM pgbfp WHERE 140s + ^ 140s SELECT count(*) FROM pgbfp WHERE 140s f < rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 140s - count 140s -------- 140s - 31 140s -(1 row) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 1: SELECT count(*) FROM pgbfp WHERE 140s + ^ 140s SELECT count(*) FROM pgbfp WHERE 140s f <= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 140s - count 140s -------- 140s - 31 140s -(1 row) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 1: SELECT count(*) FROM pgbfp WHERE 140s + ^ 140s SELECT count(*) FROM pgbfp WHERE 140s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 140s - count 140s -------- 140s - 0 140s -(1 row) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 1: SELECT count(*) FROM pgbfp WHERE 140s + ^ 140s SELECT count(*) FROM pgbfp WHERE 140s f >= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 140s - count 140s -------- 140s - 969 140s -(1 row) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 1: SELECT count(*) FROM pgbfp WHERE 140s + ^ 140s SELECT count(*) FROM pgbfp WHERE 140s f > rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 140s - count 140s -------- 140s - 969 140s -(1 row) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 1: SELECT count(*) FROM pgbfp WHERE 140s + ^ 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=on; 140s SET enable_seqscan=off; 140s SELECT * FROM pgbfp WHERE 140s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 140s - id | f | maccsf 140s -----+---+-------- 140s -(0 rows) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 1: SELECT * FROM pgbfp WHERE 140s + ^ 140s SELECT count(*) FROM pgbfp WHERE 140s f < rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 140s - count 140s -------- 140s - 31 140s -(1 row) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 1: SELECT count(*) FROM pgbfp WHERE 140s + ^ 140s SELECT count(*) FROM pgbfp WHERE 140s f <= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 140s - count 140s -------- 140s - 31 140s -(1 row) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 1: SELECT count(*) FROM pgbfp WHERE 140s + ^ 140s SELECT count(*) FROM pgbfp WHERE 140s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 140s - count 140s -------- 140s - 0 140s -(1 row) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 1: SELECT count(*) FROM pgbfp WHERE 140s + ^ 140s SELECT count(*) FROM pgbfp WHERE 140s f >= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 140s - count 140s -------- 140s - 969 140s -(1 row) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 1: SELECT count(*) FROM pgbfp WHERE 140s + ^ 140s SELECT count(*) FROM pgbfp WHERE 140s f > rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 140s - count 140s -------- 140s - 969 140s -(1 row) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 1: SELECT count(*) FROM pgbfp WHERE 140s + ^ 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=on; 140s SET enable_seqscan=on; 140s DROP INDEX fpidx; 140s +ERROR: index "fpidx" does not exist 140s CREATE INDEX fpidx ON pgsfp (f); 140s +ERROR: relation "pgsfp" does not exist 140s SET enable_indexscan=off; 140s SET enable_bitmapscan=off; 140s SET enable_seqscan=on; 140s SELECT * FROM pgsfp WHERE 140s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 140s - id | f 140s -----+--- 140s -(0 rows) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 1: SELECT * FROM pgsfp WHERE 140s + ^ 140s SELECT count(*) FROM pgsfp WHERE 140s f < morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 140s - count 140s -------- 140s - 55 140s -(1 row) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 1: SELECT count(*) FROM pgsfp WHERE 140s + ^ 140s SELECT count(*) FROM pgsfp WHERE 140s f <= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 140s - count 140s -------- 140s - 55 140s -(1 row) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 1: SELECT count(*) FROM pgsfp WHERE 140s + ^ 140s SELECT count(*) FROM pgsfp WHERE 140s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 140s - count 140s -------- 140s - 0 140s -(1 row) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 1: SELECT count(*) FROM pgsfp WHERE 140s + ^ 140s SELECT count(*) FROM pgsfp WHERE 140s f >= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 140s - count 140s -------- 140s - 945 140s -(1 row) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 1: SELECT count(*) FROM pgsfp WHERE 140s + ^ 140s SELECT count(*) FROM pgsfp WHERE 140s f > morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 140s - count 140s -------- 140s - 945 140s -(1 row) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 1: SELECT count(*) FROM pgsfp WHERE 140s + ^ 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=on; 140s SET enable_seqscan=off; 140s SELECT * FROM pgsfp WHERE 140s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 140s - id | f 140s -----+--- 140s -(0 rows) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 1: SELECT * FROM pgsfp WHERE 140s + ^ 140s SELECT count(*) FROM pgsfp WHERE 140s f < morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 140s - count 140s -------- 140s - 55 140s -(1 row) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 1: SELECT count(*) FROM pgsfp WHERE 140s + ^ 140s SELECT count(*) FROM pgsfp WHERE 140s f <= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 140s - count 140s -------- 140s - 55 140s -(1 row) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 1: SELECT count(*) FROM pgsfp WHERE 140s + ^ 140s SELECT count(*) FROM pgsfp WHERE 140s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 140s - count 140s -------- 140s - 0 140s -(1 row) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 1: SELECT count(*) FROM pgsfp WHERE 140s + ^ 140s SELECT count(*) FROM pgsfp WHERE 140s f >= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 140s - count 140s -------- 140s - 945 140s -(1 row) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 1: SELECT count(*) FROM pgsfp WHERE 140s + ^ 140s SELECT count(*) FROM pgsfp WHERE 140s f > morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 140s - count 140s -------- 140s - 945 140s -(1 row) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 1: SELECT count(*) FROM pgsfp WHERE 140s + ^ 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=on; 140s SET enable_seqscan=on; 140s DROP INDEX fpidx; 140s +ERROR: index "fpidx" does not exist 140s diff -U3 /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/molgist.out /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/molgist.out 140s --- /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/molgist.out 2023-12-05 19:34:32.000000000 +0000 140s +++ /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/molgist.out 2024-11-14 03:49:04.242409105 +0000 140s @@ -1,216 +1,177 @@ 140s CREATE INDEX molidx ON pgmol USING gist (m); 140s +ERROR: relation "pgmol" does not exist 140s SET rdkit.tanimoto_threshold = 0.8; 140s SET rdkit.dice_threshold = 0.8; 140s SET enable_indexscan=off; 140s SET enable_bitmapscan=off; 140s SET enable_seqscan=on; 140s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 140s - count 140s -------- 140s - 901 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 140s + ^ 140s SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 140s - count 140s -------- 140s - 245 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 140s + ^ 140s SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 140s - count 140s -------- 140s - 901 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 140s + ^ 140s SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 140s - count 140s -------- 140s - 245 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 140s + ^ 140s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 140s - count 140s -------- 140s - 141 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 140s + ^ 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=on; 140s SET enable_seqscan=off; 140s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 140s - count 140s -------- 140s - 901 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 140s + ^ 140s SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 140s - count 140s -------- 140s - 245 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 140s + ^ 140s SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 140s - count 140s -------- 140s - 901 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 140s + ^ 140s SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 140s - count 140s -------- 140s - 245 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 140s + ^ 140s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 140s - count 140s -------- 140s - 141 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 140s + ^ 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=on; 140s SET enable_seqscan=on; 140s DROP INDEX molidx; 140s +ERROR: index "molidx" does not exist 140s -- ############################### 140s -- github issue #525 140s CREATE TABLE chemblmol (molregno int, m mol); 140s +ERROR: type "mol" does not exist 140s +LINE 1: CREATE TABLE chemblmol (molregno int, m mol); 140s + ^ 140s \copy chemblmol from 'data/chembl20_100.csv' (format csv) 140s +ERROR: relation "chemblmol" does not exist 140s CREATE INDEX mol_idx2 ON chemblmol using gist(m); 140s +ERROR: relation "chemblmol" does not exist 140s select * into chemblmol2 from chemblmol order by molregno asc limit 10; 140s +ERROR: relation "chemblmol" does not exist 140s +LINE 1: select * into chemblmol2 from chemblmol order by molregno as... 140s + ^ 140s CREATE INDEX mol_idx22 ON chemblmol2 using gist(m); 140s +ERROR: relation "chemblmol2" does not exist 140s -- start with a direct seq scan to verify that there is a result 140s SET enable_indexscan=off; 140s SET enable_bitmapscan=off; 140s SET enable_seqscan=on; 140s select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl'::mol; 140s - count 140s -------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: relation "chemblmol" does not exist 140s +LINE 1: select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH... 140s + ^ 140s select count(*) from chemblmol join chemblmol2 using (m); 140s - count 140s -------- 140s - 10 140s -(1 row) 140s - 140s +ERROR: relation "chemblmol" does not exist 140s +LINE 1: select count(*) from chemblmol join chemblmol2 using (m); 140s + ^ 140s set rdkit.do_chiral_sss=true; 140s select count(*) from chemblmol c2 join chemblmol using (m); 140s - count 140s -------- 140s - 100 140s -(1 row) 140s - 140s +ERROR: relation "chemblmol" does not exist 140s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 140s + ^ 140s set rdkit.do_chiral_sss=false; 140s select count(*) from chemblmol c2 join chemblmol using (m); 140s - count 140s -------- 140s - 104 140s -(1 row) 140s - 140s +ERROR: relation "chemblmol" does not exist 140s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 140s + ^ 140s -- now enable the index to trigger the bug: 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=off; 140s SET enable_seqscan=on; 140s select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl'::mol; 140s - count 140s -------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: relation "chemblmol" does not exist 140s +LINE 1: select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH... 140s + ^ 140s select count(*) from chemblmol join chemblmol2 using (m); 140s - count 140s -------- 140s - 10 140s -(1 row) 140s - 140s +ERROR: relation "chemblmol" does not exist 140s +LINE 1: select count(*) from chemblmol join chemblmol2 using (m); 140s + ^ 140s set rdkit.do_chiral_sss=true; 140s select count(*) from chemblmol c2 join chemblmol using (m); 140s - count 140s -------- 140s - 100 140s -(1 row) 140s - 140s +ERROR: relation "chemblmol" does not exist 140s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 140s + ^ 140s set rdkit.do_chiral_sss=false; 140s select count(*) from chemblmol c2 join chemblmol using (m); 140s - count 140s -------- 140s - 104 140s -(1 row) 140s - 140s +ERROR: relation "chemblmol" does not exist 140s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 140s + ^ 140s -- build index on qmols 140s CREATE TABLE pgqmol (id int, m qmol); 140s +ERROR: type "qmol" does not exist 140s +LINE 1: CREATE TABLE pgqmol (id int, m qmol); 140s + ^ 140s \copy pgqmol from 'data/qmol_data' 140s +ERROR: relation "pgqmol" does not exist 140s CREATE INDEX molidx ON pgqmol USING gist (m); 140s +ERROR: relation "pgqmol" does not exist 140s SET rdkit.tanimoto_threshold = 0.8; 140s SET rdkit.dice_threshold = 0.8; 140s SET enable_indexscan=off; 140s SET enable_bitmapscan=off; 140s SET enable_seqscan=on; 140s SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 140s - count 140s -------- 140s - 2 140s -(1 row) 140s - 140s +ERROR: relation "pgqmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 140s + ^ 140s SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 140s - count 140s -------- 140s - 5 140s -(1 row) 140s - 140s +ERROR: relation "pgqmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 140s + ^ 140s SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 140s - count 140s -------- 140s - 2 140s -(1 row) 140s - 140s +ERROR: relation "pgqmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 140s + ^ 140s SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 140s - count 140s -------- 140s - 5 140s -(1 row) 140s - 140s +ERROR: relation "pgqmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 140s + ^ 140s SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 140s - count 140s -------- 140s - 5 140s -(1 row) 140s - 140s +ERROR: relation "pgqmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 140s + ^ 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=on; 140s SET enable_seqscan=off; 140s SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 140s - count 140s -------- 140s - 2 140s -(1 row) 140s - 140s +ERROR: relation "pgqmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 140s + ^ 140s SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 140s - count 140s -------- 140s - 5 140s -(1 row) 140s - 140s +ERROR: relation "pgqmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 140s + ^ 140s SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 140s - count 140s -------- 140s - 2 140s -(1 row) 140s - 140s +ERROR: relation "pgqmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 140s + ^ 140s SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 140s - count 140s -------- 140s - 5 140s -(1 row) 140s - 140s +ERROR: relation "pgqmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 140s + ^ 140s SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 140s - count 140s -------- 140s - 5 140s -(1 row) 140s - 140s +ERROR: relation "pgqmol" does not exist 140s +LINE 1: SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 140s + ^ 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=on; 140s SET enable_seqscan=on; 140s DROP INDEX molidx; 140s +ERROR: index "molidx" does not exist 140s diff -U3 /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/bfpgist-91.out /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/bfpgist-91.out 140s --- /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/bfpgist-91.out 2023-12-05 19:34:32.000000000 +0000 140s +++ /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/bfpgist-91.out 2024-11-14 03:49:04.262409105 +0000 140s @@ -1,6 +1,8 @@ 140s SET extra_float_digits=0; 140s CREATE INDEX fpidx ON pgbfp USING gist (f); 140s +ERROR: relation "pgbfp" does not exist 140s CREATE INDEX maccsfpidx ON pgbfp USING gist (maccsf); 140s +ERROR: relation "pgbfp" does not exist 140s SET rdkit.tanimoto_threshold = 0.5; 140s SET rdkit.dice_threshold = 0.6; 140s SET enable_indexscan=off; 140s @@ -12,39 +14,27 @@ 140s pgbfp 140s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 140s ORDER BY sml DESC, id limit 10; 140s - id | sml 140s -----+----- 140s -(0 rows) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 4: pgbfp 140s + ^ 140s SELECT 140s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 140s FROM 140s pgbfp 140s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 140s ORDER BY sml DESC, id limit 10; 140s - id | sml 140s ---------+------------------- 140s - 698576 | 0.604972375690608 140s -(1 row) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 4: pgbfp 140s + ^ 140s SELECT 140s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 140s FROM 140s pgbfp 140s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 140s ORDER BY sml DESC, id limit 10; 140s - id | sml 140s -----------+------------------- 140s - 2055076 | 0.740740740740741 140s - 5281628 | 0.65625 140s - 10560368 | 0.571428571428571 140s - 755497 | 0.527777777777778 140s - 718644 | 0.526315789473684 140s - 902176 | 0.516129032258065 140s - 687554 | 0.5 140s - 1380883 | 0.5 140s -(8 rows) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 4: pgbfp 140s + ^ 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=on; 140s SET enable_seqscan=off; 140s @@ -54,39 +44,27 @@ 140s pgbfp 140s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 140s ORDER BY sml DESC, id limit 10; 140s - id | sml 140s -----+----- 140s -(0 rows) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 4: pgbfp 140s + ^ 140s SELECT 140s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 140s FROM 140s pgbfp 140s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 140s ORDER BY sml DESC, id limit 10; 140s - id | sml 140s ---------+------------------- 140s - 698576 | 0.604972375690608 140s -(1 row) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 4: pgbfp 140s + ^ 140s SELECT 140s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 140s FROM 140s pgbfp 140s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 140s ORDER BY sml DESC, id limit 10; 140s - id | sml 140s -----------+------------------- 140s - 2055076 | 0.740740740740741 140s - 5281628 | 0.65625 140s - 10560368 | 0.571428571428571 140s - 755497 | 0.527777777777778 140s - 718644 | 0.526315789473684 140s - 902176 | 0.516129032258065 140s - 687554 | 0.5 140s - 1380883 | 0.5 140s -(8 rows) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 4: pgbfp 140s + ^ 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=on; 140s SET enable_seqscan=on; 140s @@ -96,27 +74,19 @@ 140s pgbfp 140s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 140s ORDER BY rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) <%> f,id limit 10; 140s - id | sml 140s -----+----- 140s -(0 rows) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 4: pgbfp 140s + ^ 140s SELECT 140s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 140s FROM 140s pgbfp 140s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 140s ORDER BY sml DESC, id limit 10; 140s - id | sml 140s -----------+------------------- 140s - 2055076 | 0.740740740740741 140s - 5281628 | 0.65625 140s - 10560368 | 0.571428571428571 140s - 755497 | 0.527777777777778 140s - 718644 | 0.526315789473684 140s - 902176 | 0.516129032258065 140s - 687554 | 0.5 140s - 1380883 | 0.5 140s -(8 rows) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 4: pgbfp 140s + ^ 140s DROP INDEX fpidx; 140s +ERROR: index "fpidx" does not exist 140s DROP INDEX maccsfpidx; 140s +ERROR: index "maccsfpidx" does not exist 140s diff -U3 /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/bfpgin.out /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/bfpgin.out 140s --- /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/bfpgin.out 2024-11-14 03:48:32.000000000 +0000 140s +++ /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/bfpgin.out 2024-11-14 03:49:04.272409105 +0000 140s @@ -1,5 +1,7 @@ 140s CREATE INDEX fpidx ON pgbfp USING gin (f); 140s +ERROR: relation "pgbfp" does not exist 140s CREATE INDEX maccsfpidx ON pgbfp USING gin (maccsf); 140s +ERROR: relation "pgbfp" does not exist 140s SET rdkit.tanimoto_threshold = 0.5; 140s SET rdkit.dice_threshold = 0.6; 140s SET extra_float_digits=0; 140s @@ -12,39 +14,27 @@ 140s pgbfp 140s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 140s ORDER BY sml DESC, id limit 10; 140s - id | sml 140s -----+----- 140s -(0 rows) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 4: pgbfp 140s + ^ 140s SELECT 140s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 140s FROM 140s pgbfp 140s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 140s ORDER BY sml DESC, id limit 10; 140s - id | sml 140s ---------+------------------- 140s - 698576 | 0.604972375690608 140s -(1 row) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 4: pgbfp 140s + ^ 140s SELECT 140s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 140s FROM 140s pgbfp 140s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 140s ORDER BY sml DESC, id limit 10; 140s - id | sml 140s -----------+------------------- 140s - 2055076 | 0.740740740740741 140s - 5281628 | 0.65625 140s - 10560368 | 0.571428571428571 140s - 755497 | 0.527777777777778 140s - 718644 | 0.526315789473684 140s - 902176 | 0.516129032258065 140s - 687554 | 0.5 140s - 1380883 | 0.5 140s -(8 rows) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 4: pgbfp 140s + ^ 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=on; 140s SET enable_seqscan=off; 140s @@ -54,39 +44,27 @@ 140s pgbfp 140s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 140s ORDER BY sml DESC, id limit 10; 140s - id | sml 140s -----+----- 140s -(0 rows) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 4: pgbfp 140s + ^ 140s SELECT 140s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 140s FROM 140s pgbfp 140s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 140s ORDER BY sml DESC, id limit 10; 140s - id | sml 140s ---------+------------------- 140s - 698576 | 0.604972375690608 140s -(1 row) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 4: pgbfp 140s + ^ 140s SELECT 140s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 140s FROM 140s pgbfp 140s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 140s ORDER BY sml DESC, id limit 10; 140s - id | sml 140s -----------+------------------- 140s - 2055076 | 0.740740740740741 140s - 5281628 | 0.65625 140s - 10560368 | 0.571428571428571 140s - 755497 | 0.527777777777778 140s - 718644 | 0.526315789473684 140s - 902176 | 0.516129032258065 140s - 687554 | 0.5 140s - 1380883 | 0.5 140s -(8 rows) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 4: pgbfp 140s + ^ 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=on; 140s SET enable_seqscan=on; 140s @@ -96,17 +74,10 @@ 140s pgbfp 140s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 140s ORDER BY sml DESC, id limit 10; 140s - id | sml 140s -----------+------------------- 140s - 2055076 | 0.740740740740741 140s - 5281628 | 0.65625 140s - 10560368 | 0.571428571428571 140s - 755497 | 0.527777777777778 140s - 718644 | 0.526315789473684 140s - 902176 | 0.516129032258065 140s - 687554 | 0.5 140s - 1380883 | 0.5 140s -(8 rows) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 4: pgbfp 140s + ^ 140s DROP INDEX fpidx; 140s +ERROR: index "fpidx" does not exist 140s DROP INDEX maccsfpidx; 140s +ERROR: index "maccsfpidx" does not exist 140s diff -U3 /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/sfpgist.out /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/sfpgist.out 140s --- /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/sfpgist.out 2023-12-05 19:34:32.000000000 +0000 140s +++ /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/sfpgist.out 2024-11-14 03:49:04.292409105 +0000 140s @@ -1,5 +1,6 @@ 140s SET extra_float_digits=0; 140s CREATE INDEX fpidx ON pgsfp USING gist (f); 140s +ERROR: relation "pgsfp" does not exist 140s SET rdkit.tanimoto_threshold = 0.6; 140s SET rdkit.dice_threshold = 0.6; 140s SET enable_indexscan=off; 140s @@ -11,38 +12,18 @@ 140s pgsfp 140s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 140s ORDER BY sml DESC, id; 140s - id | sml 140s -----+----- 140s -(0 rows) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 4: pgsfp 140s + ^ 140s SELECT 140s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 140s FROM 140s pgsfp 140s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 140s ORDER BY sml DESC, id; 140s - id | sml 140s ----------+------------------- 140s - 659725 | 0.685714285714286 140s - 63248 | 0.648648648648649 140s - 6266272 | 0.641025641025641 140s - 5359275 | 0.638888888888889 140s - 5718138 | 0.638888888888889 140s - 917183 | 0.628571428571429 140s - 161167 | 0.621621621621622 140s - 230488 | 0.621621621621622 140s - 328013 | 0.621621621621622 140s - 564008 | 0.619047619047619 140s - 2910597 | 0.615384615384615 140s - 3963948 | 0.615384615384615 140s - 5407397 | 0.615384615384615 140s - 3784792 | 0.613636363636364 140s - 3096571 | 0.609756097560976 140s - 801655 | 0.605263157894737 140s - 3157044 | 0.605263157894737 140s - 807628 | 0.6 140s -(18 rows) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 4: pgsfp 140s + ^ 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=on; 140s SET enable_seqscan=off; 140s @@ -52,39 +33,20 @@ 140s pgsfp 140s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 140s ORDER BY sml DESC, id; 140s - id | sml 140s -----+----- 140s -(0 rows) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 4: pgsfp 140s + ^ 140s SELECT 140s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 140s FROM 140s pgsfp 140s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 140s ORDER BY sml DESC, id; 140s - id | sml 140s ----------+------------------- 140s - 659725 | 0.685714285714286 140s - 63248 | 0.648648648648649 140s - 6266272 | 0.641025641025641 140s - 5359275 | 0.638888888888889 140s - 5718138 | 0.638888888888889 140s - 917183 | 0.628571428571429 140s - 161167 | 0.621621621621622 140s - 230488 | 0.621621621621622 140s - 328013 | 0.621621621621622 140s - 564008 | 0.619047619047619 140s - 2910597 | 0.615384615384615 140s - 3963948 | 0.615384615384615 140s - 5407397 | 0.615384615384615 140s - 3784792 | 0.613636363636364 140s - 3096571 | 0.609756097560976 140s - 801655 | 0.605263157894737 140s - 3157044 | 0.605263157894737 140s - 807628 | 0.6 140s -(18 rows) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 4: pgsfp 140s + ^ 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=on; 140s SET enable_seqscan=on; 140s DROP INDEX fpidx; 140s +ERROR: index "fpidx" does not exist 140s diff -U3 /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/slfpgist.out /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/slfpgist.out 140s --- /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/slfpgist.out 2023-12-05 19:34:32.000000000 +0000 140s +++ /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/slfpgist.out 2024-11-14 03:49:04.302409105 +0000 140s @@ -1,5 +1,6 @@ 140s SET extra_float_digits=0; 140s CREATE INDEX fpidx ON pgsfp USING gist (f gist_sfp_low_ops); 140s +ERROR: relation "pgsfp" does not exist 140s SET rdkit.tanimoto_threshold = 0.6; 140s SET rdkit.dice_threshold = 0.6; 140s SET enable_indexscan=off; 140s @@ -11,38 +12,18 @@ 140s pgsfp 140s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 140s ORDER BY sml DESC, id; 140s - id | sml 140s -----+----- 140s -(0 rows) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 4: pgsfp 140s + ^ 140s SELECT 140s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 140s FROM 140s pgsfp 140s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 140s ORDER BY sml DESC, id; 140s - id | sml 140s ----------+------------------- 140s - 659725 | 0.685714285714286 140s - 63248 | 0.648648648648649 140s - 6266272 | 0.641025641025641 140s - 5359275 | 0.638888888888889 140s - 5718138 | 0.638888888888889 140s - 917183 | 0.628571428571429 140s - 161167 | 0.621621621621622 140s - 230488 | 0.621621621621622 140s - 328013 | 0.621621621621622 140s - 564008 | 0.619047619047619 140s - 2910597 | 0.615384615384615 140s - 3963948 | 0.615384615384615 140s - 5407397 | 0.615384615384615 140s - 3784792 | 0.613636363636364 140s - 3096571 | 0.609756097560976 140s - 801655 | 0.605263157894737 140s - 3157044 | 0.605263157894737 140s - 807628 | 0.6 140s -(18 rows) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 4: pgsfp 140s + ^ 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=on; 140s SET enable_seqscan=off; 140s @@ -52,39 +33,20 @@ 140s pgsfp 140s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 140s ORDER BY sml DESC, id; 140s - id | sml 140s -----+----- 140s -(0 rows) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 4: pgsfp 140s + ^ 140s SELECT 140s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 140s FROM 140s pgsfp 140s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 140s ORDER BY sml DESC, id; 140s - id | sml 140s ----------+------------------- 140s - 659725 | 0.685714285714286 140s - 63248 | 0.648648648648649 140s - 6266272 | 0.641025641025641 140s - 5359275 | 0.638888888888889 140s - 5718138 | 0.638888888888889 140s - 917183 | 0.628571428571429 140s - 161167 | 0.621621621621622 140s - 230488 | 0.621621621621622 140s - 328013 | 0.621621621621622 140s - 564008 | 0.619047619047619 140s - 2910597 | 0.615384615384615 140s - 3963948 | 0.615384615384615 140s - 5407397 | 0.615384615384615 140s - 3784792 | 0.613636363636364 140s - 3096571 | 0.609756097560976 140s - 801655 | 0.605263157894737 140s - 3157044 | 0.605263157894737 140s - 807628 | 0.6 140s -(18 rows) 140s - 140s +ERROR: relation "pgsfp" does not exist 140s +LINE 4: pgsfp 140s + ^ 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=on; 140s SET enable_seqscan=on; 140s DROP INDEX fpidx; 140s +ERROR: index "fpidx" does not exist 140s diff -U3 /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/fps.out /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/fps.out 140s --- /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/fps.out 2023-12-05 19:34:32.000000000 +0000 140s +++ /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/fps.out 2024-11-14 03:49:04.322409105 +0000 140s @@ -1,100 +1,68 @@ 140s SET extra_float_digits=0; 140s SELECT dice_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol)); 140s - dice_sml 140s -------------------- 140s - 0.372093023255814 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT dice_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1... 140s + ^ 140s SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol),0.5,0.5); 140s - tversky_sml 140s -------------------- 140s - 0.372093023255814 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccn... 140s + ^ 140s SELECT tanimoto_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol)); 140s - tanimoto_sml 140s -------------------- 140s - 0.228571428571429 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT tanimoto_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1cc... 140s + ^ 140s SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol),1.0,1.0); 140s - tversky_sml 140s -------------------- 140s - 0.228571428571429 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccn... 140s + ^ 140s SELECT dice_sml(atompair_fp('c1ccccc1'::mol),atompair_fp('c1ccncc1'::mol)); 140s - dice_sml 140s -------------------- 140s - 0.666666666666667 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT dice_sml(atompair_fp('c1ccccc1'::mol),atompair_fp('c1... 140s + ^ 140s SELECT dice_sml(torsion_fp('c1ccccc1'::mol),torsion_fp('c1ccncc1'::mol)); 140s - dice_sml 140s -------------------- 140s - 0.333333333333333 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT dice_sml(torsion_fp('c1ccccc1'::mol),torsion_fp('c1cc... 140s + ^ 140s SELECT dice_sml(morgan_fp('c1ccccc1'::mol,2),morgan_fp('c1ccncc1'::mol,2)); 140s - dice_sml 140s ----------- 140s - 0.5 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT dice_sml(morgan_fp('c1ccccc1'::mol,2),morgan_fp('c1cc... 140s + ^ 140s SELECT dice_sml(morgan_fp('c1ccccc1'::mol),morgan_fp('c1ccncc1'::mol)); 140s - dice_sml 140s ----------- 140s - 0.5 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT dice_sml(morgan_fp('c1ccccc1'::mol),morgan_fp('c1ccnc... 140s + ^ 140s SELECT dice_sml(morganbv_fp('c1ccccc1'::mol,2),morganbv_fp('c1ccncc1'::mol,2)); 140s - dice_sml 140s ----------- 140s - 0.5 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT dice_sml(morganbv_fp('c1ccccc1'::mol,2),morganbv_fp('... 140s + ^ 140s SELECT dice_sml(morganbv_fp('c1ccccc1'::mol),morganbv_fp('c1ccncc1'::mol)); 140s - dice_sml 140s ----------- 140s - 0.5 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT dice_sml(morganbv_fp('c1ccccc1'::mol),morganbv_fp('c1... 140s + ^ 140s SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol,2),featmorgan_fp('c1ccncc1'::mol,2)); 140s - dice_sml 140s ----------- 140s - 0.5 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol,2),featmorgan_... 140s + ^ 140s SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol),featmorgan_fp('c1ccncc1'::mol)); 140s - dice_sml 140s ----------- 140s - 0.5 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol),featmorgan_fp... 140s + ^ 140s SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol,2),featmorganbv_fp('c1ccncc1'::mol,2)); 140s - dice_sml 140s ----------- 140s - 0.5 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol,2),featmorga... 140s + ^ 140s SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol),featmorganbv_fp('c1ccncc1'::mol)); 140s - dice_sml 140s ----------- 140s - 0.5 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol),featmorganb... 140s + ^ 140s SELECT tanimoto_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1ccncc1'::mol)); 140s - tanimoto_sml 140s --------------- 140s - 0.375 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT tanimoto_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1cc... 140s + ^ 140s SELECT dice_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1ccncc1'::mol)); 140s - dice_sml 140s -------------------- 140s - 0.545454545454545 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: SELECT dice_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1ccncc1... 140s + ^ 140s SET rdkit.tanimoto_threshold = 0.4; 140s SELECT 140s id, tanimoto_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 140s @@ -102,20 +70,9 @@ 140s pgbfp 140s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 140s ORDER BY sml DESC, id LIMIT 10; 140s - id | sml 140s -----------+------------------- 140s - 698576 | 0.433663366336634 140s - 16000816 | 0.423290203327172 140s - 1959267 | 0.422750424448217 140s - 576770 | 0.422310756972112 140s - 16746067 | 0.420439844760673 140s - 5770965 | 0.412478336221837 140s - 24747640 | 0.412371134020619 140s - 15945163 | 0.409246575342466 140s - 5770966 | 0.408839779005525 140s - 690546 | 0.408759124087591 140s -(10 rows) 140s - 140s +ERROR: relation "pgbfp" does not exist 140s +LINE 4: pgbfp 140s + ^ 140s SET rdkit.tanimoto_threshold = 0.5; 140s SET rdkit.dice_threshold = 0.5; 140s SELECT 140s @@ -124,148 +81,99 @@ 140s pgtorsfp 140s WHERE torsion_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 140s ORDER BY sml DESC, id; 140s - id | sml 140s ----------+----- 140s - 3790017 | 0.5 140s -(1 row) 140s - 140s +ERROR: relation "pgtorsfp" does not exist 140s +LINE 4: pgtorsfp 140s + ^ 140s SELECT 140s id, dice_sml(atompair_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 140s FROM 140s pgpairfp 140s WHERE atompair_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 140s ORDER BY sml DESC, id LIMIT 10; 140s - id | sml 140s -----------+------------------- 140s - 659725 | 0.636678200692042 140s - 917183 | 0.595155709342561 140s - 10713707 | 0.595092024539877 140s - 3790017 | 0.588555858310627 140s - 230488 | 0.576687116564417 140s - 16193886 | 0.55012853470437 140s - 3236648 | 0.5390625 140s - 5359275 | 0.534201954397394 140s - 6213987 | 0.532871972318339 140s - 161167 | 0.52760736196319 140s -(10 rows) 140s - 140s +ERROR: relation "pgpairfp" does not exist 140s +LINE 4: pgpairfp 140s + ^ 140s 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; 140s - sml 140s -------------------- 140s - 0.315398886827458 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ..._sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdki... 140s + ^ 140s set rdkit.rdkit_fp_size = 512; 140s 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; 140s - sml 140s ------------------- 140s - 0.47103274559194 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ..._sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdki... 140s + ^ 140s set rdkit.rdkit_fp_size = 1024; 140s 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; 140s - sml 140s -------------------- 140s - 0.315398886827458 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ..._sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdki... 140s + ^ 140s 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; 140s - sml 140s -------------------- 140s - 0.724941724941725 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...ml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), laye... 140s + ^ 140s set rdkit.layered_fp_size = 512; 140s 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; 140s - sml 140s -------------------- 140s - 0.788235294117647 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...ml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), laye... 140s + ^ 140s set rdkit.layered_fp_size = 1024; 140s 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; 140s - sml 140s -------------------- 140s - 0.724941724941725 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...ml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), laye... 140s + ^ 140s 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; 140s - sml 140s -------- 140s - 0.325 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...l(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morg... 140s + ^ 140s set rdkit.morgan_fp_size = 512; 140s 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; 140s - sml 140s -------- 140s - 0.325 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...l(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morg... 140s + ^ 140s set rdkit.morgan_fp_size = 1024; 140s 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; 140s - sml 140s -------------------- 140s - 0.317073170731707 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...l(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morg... 140s + ^ 140s 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; 140s - sml 140s -------------------- 140s - 0.205882352941176 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...atmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), feat... 140s + ^ 140s set rdkit.featmorgan_fp_size = 512; 140s 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; 140s - sml 140s -------------------- 140s - 0.205882352941176 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...atmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), feat... 140s + ^ 140s set rdkit.featmorgan_fp_size = 1024; 140s 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; 140s - sml 140s -------------------- 140s - 0.205882352941176 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...atmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), feat... 140s + ^ 140s 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; 140s - sml 140s -------------------- 140s - 0.454545454545455 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), tors... 140s + ^ 140s set rdkit.hashed_torsion_fp_size = 512; 140s 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; 140s - sml 140s -------------------- 140s - 0.476190476190476 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), tors... 140s + ^ 140s set rdkit.hashed_torsion_fp_size = 1024; 140s 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; 140s - sml 140s -------------------- 140s - 0.454545454545455 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), tors... 140s + ^ 140s 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; 140s - sml 140s ------------------- 140s - 0.56198347107438 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atom... 140s + ^ 140s set rdkit.hashed_atompair_fp_size = 512; 140s 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; 140s - sml 140s -------------------- 140s - 0.582608695652174 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atom... 140s + ^ 140s set rdkit.hashed_atompair_fp_size = 1024; 140s 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; 140s - sml 140s -------------------- 140s - 0.571428571428571 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atom... 140s + ^ 140s diff -U3 /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/reaction.out /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/reaction.out 140s --- /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/reaction.out 2023-12-05 19:34:32.000000000 +0000 140s +++ /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/reaction.out 2024-11-14 03:49:04.352409105 +0000 140s @@ -1,5 +1,9 @@ 140s SET extra_float_digits=0; 140s PREPARE dummy AS SELECT rdkit_version(); 140s +ERROR: function rdkit_version() does not exist 140s +LINE 1: PREPARE dummy AS SELECT rdkit_version(); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SET rdkit.ignore_reaction_agents=false; 140s SET rdkit.agent_FP_bit_ratio=0.2; 140s SET rdkit.difference_FP_weight_agents=1; 140s @@ -8,158 +12,96 @@ 140s SET rdkit.threshold_unmapped_reactant_atoms=0.2; 140s SET rdkit.init_reaction=true; 140s SELECT reaction_from_smiles('c1ccccc1>>c1cccnc1'); 140s - reaction_from_smiles 140s ----------------------- 140s - c1ccccc1>>c1ccncc1 140s -(1 row) 140s - 140s +ERROR: function reaction_from_smiles(unknown) does not exist 140s +LINE 1: SELECT reaction_from_smiles('c1ccccc1>>c1cccnc1'); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT reaction_from_smiles('c1ccccc1>CC(=O)O>c1cccnc1'); 140s - reaction_from_smiles 140s ---------------------------- 140s - c1ccccc1>CC(=O)O>c1ccncc1 140s -(1 row) 140s - 140s +ERROR: function reaction_from_smiles(unknown) does not exist 140s +LINE 1: SELECT reaction_from_smiles('c1ccccc1>CC(=O)O>c1cccnc1'); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s 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]'); 140s - reaction_from_smarts 140s -------------------------------------------------------------------- 140s - 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] 140s -(1 row) 140s - 140s +ERROR: function reaction_from_smarts(unknown) does not exist 140s +LINE 1: SELECT reaction_from_smarts('[c1:1][c:2][c:3][c:4]c[c1:5]>CC... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s 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]'); 140s - reaction_from_smarts 140s --------------------------------------------------------------------------- 140s - 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] 140s -(1 row) 140s - 140s +ERROR: function reaction_from_smarts(unknown) does not exist 140s +LINE 1: SELECT reaction_from_smarts('C(F)(F)F.[c1:1][c:2][c:3][c:4]c... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1'); 140s - reaction_from_smarts 140s ----------------------- 140s - *1ccccc1>>c1cnccn1 140s -(1 row) 140s - 140s +ERROR: function reaction_from_smarts(unknown) does not exist 140s +LINE 1: SELECT reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1'); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT reaction_to_smiles(reaction_from_smiles('c1ccccc1>>c1cccnc1')); 140s - reaction_to_smiles 140s --------------------- 140s - c1ccccc1>>c1ccncc1 140s -(1 row) 140s - 140s +ERROR: function reaction_from_smiles(unknown) does not exist 140s +LINE 1: SELECT reaction_to_smiles(reaction_from_smiles('c1ccccc1>>c1... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT reaction_to_smiles(reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1')); 140s - reaction_to_smiles 140s --------------------- 140s - *1ccccc1>>c1cnccn1 140s -(1 row) 140s - 140s +ERROR: function reaction_from_smarts(unknown) does not exist 140s +LINE 1: SELECT reaction_to_smiles(reaction_from_smarts('c1ccc[n,c]c1... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT reaction_to_smarts(reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1')); 140s - reaction_to_smarts 140s ------------------------- 140s - c1ccc[n,c]c1>>c1nccnc1 140s -(1 row) 140s - 140s +ERROR: function reaction_from_smarts(unknown) does not exist 140s +LINE 1: SELECT reaction_to_smarts(reaction_from_smarts('c1ccc[n,c]c1... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT reaction_to_smarts('c1cccnc1>>c1nccnc1'::reaction); 140s - reaction_to_smarts 140s --------------------------------------------------------------------- 140s - [#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1>>[#6]1:[#7]:[#6]:[#6]:[#7]:[#6]:1 140s -(1 row) 140s - 140s +ERROR: type "reaction" does not exist 140s +LINE 1: SELECT reaction_to_smarts('c1cccnc1>>c1nccnc1'::reaction); 140s + ^ 140s SELECT reaction_to_ctab(reaction_from_smiles('c1ccccc1>>c1cccnc1')); 140s - reaction_to_ctab 140s ------------------------------------------------------------------------ 140s - $RXN + 140s - + 140s - RDKit + 140s - + 140s - 1 1 + 140s - $MOL + 140s - + 140s - RDKit 2D + 140s - + 140s - 6 6 0 0 0 0 0 0 0 0999 V2000 + 140s - 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - 1 2 4 0 + 140s - 2 3 4 0 + 140s - 3 4 4 0 + 140s - 4 5 4 0 + 140s - 5 6 4 0 + 140s - 6 1 4 0 + 140s - M END + 140s - $MOL + 140s - + 140s - RDKit 2D + 140s - + 140s - 6 6 0 0 0 0 0 0 0 0999 V2000 + 140s - 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 140s - 1 2 4 0 + 140s - 2 3 4 0 + 140s - 3 4 4 0 + 140s - 4 5 4 0 + 140s - 5 6 4 0 + 140s - 6 1 4 0 + 140s - M END + 140s - 140s -(1 row) 140s - 140s +ERROR: function reaction_from_smiles(unknown) does not exist 140s +LINE 1: SELECT reaction_to_ctab(reaction_from_smiles('c1ccccc1>>c1cc... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT reaction_numreactants(reaction_from_smiles('[Cl].c1ccccc1>>c1cccnc1.[OH2]')); 140s - reaction_numreactants 140s ------------------------ 140s - 2 140s -(1 row) 140s - 140s +ERROR: function reaction_from_smiles(unknown) does not exist 140s +LINE 1: SELECT reaction_numreactants(reaction_from_smiles('[Cl].c1cc... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT reaction_numproducts(reaction_from_smiles('[Cl].c1ccccc1>>c1cccnc1.[OH2]')); 140s - reaction_numproducts 140s ----------------------- 140s - 2 140s -(1 row) 140s - 140s +ERROR: function reaction_from_smiles(unknown) does not exist 140s +LINE 1: SELECT reaction_numproducts(reaction_from_smiles('[Cl].c1ccc... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT reaction_numagents(reaction_from_smiles('[Cl].c1ccccc1>CC(=O)O.[Na+]>c1cccnc1.[OH2]')); 140s - reaction_numagents 140s --------------------- 140s - 2 140s -(1 row) 140s - 140s +ERROR: function reaction_from_smiles(unknown) does not exist 140s +LINE 1: SELECT reaction_numagents(reaction_from_smiles('[Cl].c1ccccc... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s 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]')); 140s - reaction_numagents 140s --------------------- 140s - 2 140s -(1 row) 140s - 140s +ERROR: function reaction_from_smarts(unknown) does not exist 140s +LINE 1: SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SET rdkit.move_unmmapped_reactants_to_agents=false; 140s 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]')); 140s - reaction_numagents 140s --------------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_from_smarts(unknown) does not exist 140s +LINE 1: SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SET rdkit.move_unmmapped_reactants_to_agents=true; 140s SET rdkit.threshold_unmapped_reactant_atoms=0.9; 140s 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]')); 140s - reaction_numagents 140s --------------------- 140s - 3 140s -(1 row) 140s - 140s +ERROR: function reaction_from_smarts(unknown) does not exist 140s +LINE 1: SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SET rdkit.threshold_unmapped_reactant_atoms=0.2; 140s SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cccnc1'::reaction; 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "reaction" does not exist 140s +LINE 1: SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cccnc1... 140s + ^ 140s SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cncnc1'::reaction; 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "reaction" does not exist 140s +LINE 1: SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cncnc1... 140s + ^ 140s SELECT reaction_from_ctab('$RXN 140s 140s RDKit 140s @@ -201,742 +143,583 @@ 140s 5 6 4 0 140s 6 1 4 0 140s M END'); 140s - reaction_from_ctab 140s --------------------------------- 140s - C1:C:C:C:C:C:1>>C1:C:C:N:C:C:1 140s -(1 row) 140s - 140s +ERROR: function reaction_from_ctab(unknown) does not exist 140s +LINE 1: SELECT reaction_from_ctab('$RXN ... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s CREATE TABLE tmp (id integer, tmprxn text); 140s \copy tmp from 'data/reaction_test_data.out.rsmi'; 140s select * into pgreactions from (select id,reaction_from_smiles(tmprxn::cstring) rxn from tmp) as r where r is not null; 140s +ERROR: function reaction_from_smiles(cstring) does not exist 140s +LINE 1: select * into pgreactions from (select id,reaction_from_smil... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SET rdkit.move_unmmapped_reactants_to_agents=false; 140s select * into pgreactions_unchanged from (select id,reaction_from_smiles(tmprxn::cstring) rxn from tmp) as r where r is not null; 140s +ERROR: function reaction_from_smiles(cstring) does not exist 140s +LINE 1: ...lect * into pgreactions_unchanged from (select id,reaction_f... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s DROP table tmp; 140s SET rdkit.move_unmmapped_reactants_to_agents=true; 140s SELECT count(*) FROM pgreactions; 140s - count 140s -------- 140s - 1000 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions; 140s + ^ 140s SELECT count(*) FROM pgreactions_unchanged; 140s - count 140s -------- 140s - 1000 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions_unchanged" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions_unchanged; 140s + ^ 140s SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions; 140s - sum 140s ------- 140s - 1898 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions; 140s + ^ 140s SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions_unchanged; 140s - sum 140s ------- 140s - 3517 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions_unchanged" does not exist 140s +LINE 1: SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions_unch... 140s + ^ 140s SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions; 140s - sum 140s ------- 140s - 1157 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions; 140s + ^ 140s SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions_unchanged; 140s - sum 140s ------- 140s - 1157 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions_unchanged" does not exist 140s +LINE 1: SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions_uncha... 140s + ^ 140s SELECT SUM(reaction_numagents(rxn)) FROM pgreactions; 140s - sum 140s ------- 140s - 2528 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT SUM(reaction_numagents(rxn)) FROM pgreactions; 140s + ^ 140s SELECT SUM(reaction_numagents(rxn)) FROM pgreactions_unchanged; 140s - sum 140s ------ 140s - 909 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions_unchanged" does not exist 140s +LINE 1: SELECT SUM(reaction_numagents(rxn)) FROM pgreactions_unchang... 140s + ^ 140s CREATE INDEX rxnidx ON pgreactions USING gist(rxn); 140s +ERROR: relation "pgreactions" does not exist 140s SET enable_indexscan=off; 140s SET enable_bitmapscan=off; 140s SET enable_seqscan=on; 140s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccncc1'; 140s - count 140s -------- 140s - 47 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccn... 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccccc1'; 140s - count 140s -------- 140s - 50 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccc... 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<@rxn; 140s - count 140s -------- 140s - 47 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<... 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<@rxn; 140s - count 140s -------- 140s - 50 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<... 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 140s - count 140s -------- 140s - 667 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 140s - count 140s -------- 140s - 83 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 140s - count 140s -------- 140s - 667 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 140s - count 140s -------- 140s - 83 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 140s - count 140s -------- 140s - 79 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 140s - count 140s -------- 140s - 650 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 140s - count 140s -------- 140s - 79 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 140s - count 140s -------- 140s - 650 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 140s + ^ 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=on; 140s SET enable_seqscan=off; 140s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccncc1'; 140s - count 140s -------- 140s - 47 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccn... 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccccc1'; 140s - count 140s -------- 140s - 50 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccc... 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<@rxn; 140s - count 140s -------- 140s - 47 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<... 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<@rxn; 140s - count 140s -------- 140s - 50 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<... 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 140s - count 140s -------- 140s - 667 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 140s - count 140s -------- 140s - 83 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 140s - count 140s -------- 140s - 667 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 140s - count 140s -------- 140s - 83 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 140s - count 140s -------- 140s - 79 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 140s - count 140s -------- 140s - 650 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 140s - count 140s -------- 140s - 79 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 140s - count 140s -------- 140s - 650 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>c1ccncc1'; 140s - count 140s -------- 140s - 47 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>c1ccn... 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>c1ccccc1'; 140s - count 140s -------- 140s - 50 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>c1ccc... 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'?>c1ccncc1'?... 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'?>c1ccccc1'?... 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>'; 140s - count 140s -------- 140s - 667 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>'; 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>'; 140s - count 140s -------- 140s - 83 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>'; 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'?>'?>'?>'?'>>c1ccncc1'; 140s - count 140s -------- 140s - 79 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'>>c1ccncc1'; 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE rxn?>'>>c1ccccc1'; 140s - count 140s -------- 140s - 650 140s -(1 row) 140s - 140s +ERROR: relation "pgreactions" does not exist 140s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'>>c1ccccc1'; 140s + ^ 140s SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'?>c1ccncc1'?>c1ccccc1'?>c1ccccc1'?>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1)); 140s - tanimoto_sml 140s -------------------- 140s - 0.636363636363636 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1)); 140s - tanimoto_sml 140s -------------------- 140s - 0.603448275862069 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ccccc1>>c1ccncc1',2)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ncccc1>>c1ncncc1',2)); 140s - tanimoto_sml 140s --------------- 140s - 0.2 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',2)); 140s - tanimoto_sml 140s --------------- 140s - 0.2 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ccccc1>>c1ccncc1',3)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ncccc1>>c1ncncc1',3)); 140s - tanimoto_sml 140s -------------------- 140s - 0.454545454545455 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',3)); 140s - tanimoto_sml 140s -------------------- 140s - 0.444933920704846 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>>c1ccncc1',1)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>>c1ncncc1',1)); 140s - tanimoto_sml 140s -------------------- 140s - 0.620689655172414 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',1)); 140s - tanimoto_sml 140s -------------------- 140s - 0.514285714285714 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>>c1ccncc1',2)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>>c1ncncc1',2)); 140s - tanimoto_sml 140s --------------- 140s - 0.4 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',2)); 140s - tanimoto_sml 140s --------------- 140s - 0.4 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>>c1ccncc1',3)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>>c1ncncc1',3)); 140s - tanimoto_sml 140s -------------------- 140s - 0.409090909090909 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',3)); 140s - tanimoto_sml 140s ------------------- 140s - 0.32258064516129 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>>c1ccncc1',4)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>>c1ncncc1',4)); 140s - tanimoto_sml 140s ------------------- 140s - 0.27710843373494 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',4)); 140s - tanimoto_sml 140s -------------------- 140s - 0.237113402061856 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5)); 140s - tanimoto_sml 140s -------------------- 140s - 0.793388429752066 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5)); 140s - tanimoto_sml 140s -------------------- 140s - 0.604938271604938 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SET rdkit.agent_FP_bit_ratio=0.5; 140s SET rdkit.difference_FP_weight_agents=-3; 140s SET rdkit.difference_FP_weight_nonagents=7; 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1)); 140s - tanimoto_sml 140s -------------------- 140s - 0.636363636363636 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1)); 140s - tanimoto_sml 140s -------------------- 140s - 0.515789473684211 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ccccc1>>c1ccncc1',2)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ncccc1>>c1ncncc1',2)); 140s - tanimoto_sml 140s --------------- 140s - 0.2 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',2)); 140s - tanimoto_sml 140s --------------- 140s - 0.2 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ccccc1>>c1ccncc1',3)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ncccc1>>c1ncncc1',3)); 140s - tanimoto_sml 140s -------------------- 140s - 0.454545454545455 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',3)); 140s - tanimoto_sml 140s -------------------- 140s - 0.403314917127072 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>>c1ccncc1',1)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>>c1ncncc1',1)); 140s - tanimoto_sml 140s -------------------- 140s - 0.620689655172414 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',1)); 140s - tanimoto_sml 140s -------------------- 140s - 0.514285714285714 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>>c1ccncc1',2)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>>c1ncncc1',2)); 140s - tanimoto_sml 140s --------------- 140s - 0.4 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',2)); 140s - tanimoto_sml 140s --------------- 140s - 0.4 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>>c1ccncc1',3)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>>c1ncncc1',3)); 140s - tanimoto_sml 140s -------------------- 140s - 0.428571428571429 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',3)); 140s - tanimoto_sml 140s -------------------- 140s - 0.344827586206897 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>>c1ccncc1',4)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>>c1ncncc1',4)); 140s - tanimoto_sml 140s -------------------- 140s - 0.285714285714286 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',4)); 140s - tanimoto_sml 140s -------------------- 140s - 0.244897959183673 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5)); 140s - tanimoto_sml 140s --------------- 140s - 0.8 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5)); 140s - tanimoto_sml 140s -------------------- 140s - 0.608695652173913 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SET rdkit.ignore_reaction_agents=true; 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1)); 140s - tanimoto_sml 140s -------------------- 140s - 0.636363636363636 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1)); 140s - tanimoto_sml 140s -------------------- 140s - 0.636363636363636 140s -(1 row) 140s - 140s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5)); 140s - tanimoto_sml 140s --------------- 140s - 0.8 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5)); 140s - tanimoto_sml 140s --------------- 140s - 1 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5)); 140s - tanimoto_sml 140s --------------- 140s - 0.8 140s -(1 row) 140s - 140s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 140s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s 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; 140s - svg 140s ---------------------------------------------- 140s - + 140s - >[C:1][O:2][C:3][C:4]'::reaction):... 140s + ^ 140s 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; 140s - svg 140s ---------------------------------------------- 140s - + 140s - >[C:1][O:2][C:3][C:4]'::reaction, ... 140s + ^ 140s SET enable_indexscan=on; 140s SET enable_bitmapscan=on; 140s SET enable_seqscan=on; 140s DROP INDEX rxnidx; 140s +ERROR: index "rxnidx" does not exist 140s diff -U3 /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/fmcs.out /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/fmcs.out 140s --- /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/fmcs.out 2023-12-05 19:34:32.000000000 +0000 140s +++ /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/fmcs.out 2024-11-14 03:49:04.362409105 +0000 140s @@ -1,23 +1,25 @@ 140s -- github #3687 : crash on bogus fmcs input 140s select fmcs(m::text) from pgmol where m@>'c1ncccc1'; 140s - fmcs 140s ----------------------------------------------- 140s - [#6]1:,-[#7]:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-1 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: select fmcs(m::text) from pgmol where m@>'c1ncccc1'; 140s + ^ 140s select fmcs(m) from pgmol where m@>'c1ncccc1'; 140s - fmcs 140s ----------------------------------------------- 140s - [#6]1:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-[#7]:,-1 140s -(1 row) 140s - 140s +ERROR: relation "pgmol" does not exist 140s +LINE 1: select fmcs(m) from pgmol where m@>'c1ncccc1'; 140s + ^ 140s -- github #3687 : crash on bogus fmcs input 140s select fmcs('q'); 140s -ERROR: findMCS: could not create molecule from SMILES 'q' 140s -CONTEXT: SQL function "fmcs_smiles" statement 1 140s +ERROR: function fmcs(unknown) does not exist 140s +LINE 1: select fmcs('q'); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s select fmcs('p'); 140s -ERROR: findMCS: could not create molecule from SMILES 'p' 140s -CONTEXT: SQL function "fmcs_smiles" statement 1 140s +ERROR: function fmcs(unknown) does not exist 140s +LINE 1: select fmcs('p'); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s select fmcs('C1CC'); 140s -ERROR: findMCS: could not create molecule from SMILES 'C1CC' 140s -CONTEXT: SQL function "fmcs_smiles" statement 1 140s +ERROR: function fmcs(unknown) does not exist 140s +LINE 1: select fmcs('C1CC'); 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s diff -U3 /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/query.out /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/query.out 140s --- /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/query.out 2023-12-05 19:34:32.000000000 +0000 140s +++ /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/query.out 2024-11-14 03:49:04.382409105 +0000 140s @@ -16,11 +16,10 @@ 140s M V30 END SGROUP 140s M V30 END CTAB 140s M END'), '{"setGenericQueryFromProperties": true, "adjustDegree":false}') <<@ 'c1c(OF)cccc1'; 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: function mol_from_ctab(unknown) does not exist 140s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s select mol_adjust_query_properties(mol_from_ctab('alkquery.mol 140s Generated by WebMolKit 140s 140s @@ -39,11 +38,10 @@ 140s M V30 END SGROUP 140s M V30 END CTAB 140s M END'), '{"setGenericQueryFromProperties": false, "adjustDegree":false}') <@ 'c1c(OF)cccc1'; 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: function mol_from_ctab(unknown) does not exist 140s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s select mol_adjust_query_properties(mol_from_ctab('alkquery.mol 140s Generated by WebMolKit 140s 140s @@ -62,11 +60,10 @@ 140s M V30 END SGROUP 140s M V30 END CTAB 140s M END'), '{"setGenericQueryFromProperties": true, "adjustDegree":false}') <<@ 'c1c(OF)cccc1'; 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: function mol_from_ctab(unknown) does not exist 140s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s select mol_adjust_query_properties(mol_from_ctab('alkquery.mol 140s Generated by WebMolKit 140s 140s @@ -85,8 +82,7 @@ 140s M V30 END SGROUP 140s M V30 END CTAB 140s M END'), '{"setGenericQueryFromProperties": false, "adjustDegree":false}') <@ 'c1c(OF)cccc1'; 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: function mol_from_ctab(unknown) does not exist 140s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 140s + ^ 140s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 140s diff -U3 /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/xqm.out /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/xqm.out 140s --- /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/expected/xqm.out 2023-12-05 19:34:32.000000000 +0000 140s +++ /tmp/autopkgtest.4g8noR/build.g1x/src/Code/PgSQL/rdkit/results/xqm.out 2024-11-14 03:49:04.392409105 +0000 140s @@ -1,432 +1,150 @@ 140s -- parsing and conversion to text 140s select mol_to_xqmol('Cc1n[nH]c(F)c1'::mol); 140s - mol_to_xqmol 140s ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 140s - { + 140s - "xqm_type": "3", + 140s - "tautomers": [ + 140s - { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMGQCgAAAADBAdAKAAAAAMDB2A4AAAAAwEDBkAoAAAAAwQJACAAAAABBkBoAAAAAwMBCwABAAECaAwCA2gMAwRoDAQFAAQGaAwGAWgMFAEAAAAFAQIDBAYXBAAAAAAAAAAW", + 140s - "smiles": "Cc1cc(F)[nH]n1" + 140s - }, + 140s - { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMGQCgAAAADBAdAOAAAAAMBAwdgKAAAAAMDBkAoAAAAAwQJACAAAAABBkBoAAAAAwMBCwABAAECaAwCA2gMAwRoDAQFAAQGaAwGAWgMFAEAAAAFAQIDBAYXBAAAAAAAAAAW", + 140s - "smiles": "Cc1cc(F)n[nH]1" + 140s - } + 140s - ], + 140s - "template": { + 140s - "pkl": "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",+ 140s - "smarts": "[#6]-[#6]1-,=,:[#7]:[#7]-,=,:[#6](-[#9])-,=,:[#6]-,=,:1" + 140s - }, + 140s - "modifiedAtoms": [ + 140s - "2", + 140s - "3" + 140s - ], + 140s - "modifiedBonds": [ + 140s - "1", + 140s - "3", + 140s - "5", + 140s - "6" + 140s - ] + 140s - } + 140s - 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select mol_to_xqmol('Cc1n[nH]c(F)c1'::mol); 140s + ^ 140s select mol_to_xqmol('COC |LN:1:1.3|'::mol); 140s - mol_to_xqmol 140s --------------------------------------------------------------------------------------------------------------------------------------------------------- 140s - { + 140s - "xqm_type": "2", + 140s - "mols": [ + 140s - { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAADAAAAAgAAAIABBgBoAAAAAAEDCAAoAAAAAAIGAGgAAAAAAQMLAAEAAQIAFwQAAAAAAAAAFg==", + 140s - "smiles": "COC" + 140s - }, + 140s - { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAEAAAAAwAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAgYAaAAAAAABAwsAAQABAgACAwAXBAAAAAAAAAAW", + 140s - "smiles": "COOC" + 140s - }, + 140s - { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAFAAAABAAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAggAKAAAAAACBgBoAAAAAAEDCwABAAECAAIDAAMEABcEAAAAAAAAABY=",+ 140s - "smiles": "COOOC" + 140s - } + 140s - ] + 140s - } + 140s - 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select mol_to_xqmol('COC |LN:1:1.3|'::mol); 140s + ^ 140s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 140s - mol_to_xqmol 140s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 140s - { + 140s - "xqm_type": "4", + 140s - "num_entries": "3", + 140s - "tautomerQueries": [ + 140s - { + 140s - "tautomers": [ + 140s - { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBoAAAAAAEDCAAoAAAAAAIGQCgAAAAABAdAKAAAAAMDBkBoAAAAAwMBB0A4AAAAAwEDBkBoAAAAAwMBCwABAAECAAIDSAwEAkgMAwVIDAYESAwFBkgMFAEAAAAFAgMFBgQXBAAAAAAAAAAW", + 140s - "smiles": "COc1cc[nH]n1" + 140s - }, + 140s - { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0A4AAAAAwEDBkBoAAAAAwMBB2AoAAAAAwMGQGgAAAADAwELAAEAAQIgAgNoDAQCaAwDBWgMBgRoDAUGaAwUAQAAAAUCAwUGBBcEAAAAAAAAABY=", + 140s - "smiles": "COc1ccn[nH]1" + 140s - } + 140s - ], + 140s - "template": { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBoAAAAAAEDCAAoAAAAAAIGQCgAAAAABAcQKAAAAAACGQ0AAABBdG9tQXRvbWljTnVtIRoHAAAAAAAAABwAKwZAaAAAAAMDAQcQKAAAAAACGQ0AAABBdG9tQXRvbWljTnVtIRoHAAAAAAAAABwAKwZAaAAAAAMDAQsAAQABAgACAxgAGRwAAABTaW5nbGVPckRvdWJsZU9yQXJvbWF0aWNCb25kIRoBAAAAAAAAABwAKwQCGAAZHAAAAFNpbmdsZU9yRG91YmxlT3JBcm9tYXRpY0JvbmQhGgEAAAAAAAAAHAArAwVIDAYEGAAZHAAAAFNpbmdsZU9yRG91YmxlT3JBcm9tYXRpY0JvbmQhGgEAAAAAAAAAHAArBQYYABkcAAAAU2luZ2xlT3JEb3VibGVPckFyb21hdGljQm9uZCEaAQAAAAAAAAAcACsXBAAAAAAAAAAW", + 140s - "smarts": "[#6]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 140s - }, + 140s - "modifiedAtoms": [ + 140s - "3", + 140s - "5" + 140s - ], + 140s - "modifiedBonds": [ + 140s - "2", + 140s - "3", + 140s - "5", + 140s - "6" + 140s - ] + 140s - }, + 140s - { + 140s - "tautomers": [ + 140s - { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAIAAAACAAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAgZAKAAAAAAEB0AoAAAAAwMGQGgAAAADAwEHQDgAAAADAQMGQGgAAAADAwELAAEAAQIAAgMAAwRIDAUDSAwEBkgMBwVIDAYHSAwUAQAAAAUDBAYHBRcEAAAAAAAAABY=", + 140s - "smiles": "COOc1cc[nH]n1" + 140s - }, + 140s - { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAIAAAACAAAAIABBgBgAAAAAQMIACAAAAACCAAoAAAAAwIGQCgAAAADBAdAOAAAAAMBAwZAaAAAAAMDAQdgKAAAAAMDBkBoAAAAAwMBCwABAAECAAIDIAMEaAwFA2gMBAZoDAcFaAwGB2gMFAEAAAAFAwQGBwUXBAAAAAAAAAAW", + 140s - "smiles": "COOc1ccn[nH]1" + 140s - } + 140s - ], + 140s - "template": { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAIAAAACAAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAgZAKAAAAAAEBxAoAAAAAAIZDQAAAEF0b21BdG9taWNOdW0hGgcAAAAAAAAAHAArBkBoAAAAAwMBBxAoAAAAAAIZDQAAAEF0b21BdG9taWNOdW0hGgcAAAAAAAAAHAArBkBoAAAAAwMBCwABAAECAAIDAAMEGAAZHAAAAFNpbmdsZU9yRG91YmxlT3JBcm9tYXRpY0JvbmQhGgEAAAAAAAAAHAArBQMYABkcAAAAU2luZ2xlT3JEb3VibGVPckFyb21hdGljQm9uZCEaAQAAAAAAAAAcACsEBkgMBwUYABkcAAAAU2luZ2xlT3JEb3VibGVPckFyb21hdGljQm9uZCEaAQAAAAAAAAAcACsGBxgAGRwAAABTaW5nbGVPckRvdWJsZU9yQXJvbWF0aWNCb25kIRoBAAAAAAAAABwAKxcEAAAAAAAAABY=", + 140s - "smarts": "[#6]-[#8]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 140s - }, + 140s - "modifiedAtoms": [ + 140s - "4", + 140s - "6" + 140s - ], + 140s - "modifiedBonds": [ + 140s - "3", + 140s - "4", + 140s - "6", + 140s - "7" + 140s - ] + 140s - }, + 140s - { + 140s - "tautomers": [ + 140s - { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAJAAAACQAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAggAKAAAAAACBkAoAAAAAAQHQCgAAAADAwZAaAAAAAMDAQdAOAAAAAMBAwZAaAAAAAMDAQsAAQABAgACAwADBAAEBUgMBgRIDAUHSAwIBkgMBwhIDBQBAAAABQQFBwgGFwQAAAAAAAAAFg==", + 140s - "smiles": "COOOc1cc[nH]n1" + 140s - }, + 140s - { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAJAAAACQAAAIABBgBgAAAAAQMIACAAAAACCAAgAAAAAggAKAAAAAMCBkAoAAAAAwQHQDgAAAADAQMGQGgAAAADAwEHYCgAAAADAwZAaAAAAAMDAQsAAQABAgACAwADBCAEBWgMBgRoDAUHaAwIBmgMBwhoDBQBAAAABQQFBwgGFwQAAAAAAAAAFg==", + 140s - "smiles": "COOOc1ccn[nH]1" + 140s - } + 140s - ], + 140s - "template": { + 140s - "pkl": "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",+ 140s - "smarts": "[#6]-[#8]-[#8]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 140s - }, + 140s - "modifiedAtoms": [ + 140s - "5", + 140s - "7" + 140s - ], + 140s - "modifiedBonds": [ + 140s - "4", + 140s - "5", + 140s - "7", + 140s - "8" + 140s - ] + 140s - } + 140s - ] + 140s - } + 140s - 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 140s + ^ 140s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false); 140s - mol_to_xqmol 140s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 140s - { + 140s - "xqm_type": "3", + 140s - "tautomers": [ + 140s - { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0AoAAAAAwMHQDgAAAADAQMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 140s - "smiles": "COc1cc[nH]n1 |LN:1:1.3|" + 140s - }, + 140s - { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0A4AAAAAwEDB2AoAAAAAwMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 140s - "smiles": "COc1ccn[nH]1 |LN:1:1.3|" + 140s - } + 140s - ], + 140s - "template": { + 140s - "pkl": "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",+ 140s - "smarts": "[#6]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1 |LN:1:1.3|" + 140s - }, + 140s - "modifiedAtoms": [ + 140s - "3", + 140s - "4" + 140s - ], + 140s - "modifiedBonds": [ + 140s - "2", + 140s - "4", + 140s - "5", + 140s - "6" + 140s - ] + 140s - } + 140s - 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false); 140s + ^ 140s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, true, false); 140s - mol_to_xqmol 140s --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 140s - { + 140s - "xqm_type": "2", + 140s - "mols": [ + 140s - { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBoAAAAAAEDCAAoAAAAAAIGQCgAAAAABAdAKAAAAAMDBkBoAAAAAwMBB0A4AAAAAwEDBkBoAAAAAwMBCwABAAECAAIDSAwEAkgMAwVIDAYESAwFBkgMFwQAAAAAAAAAFg==", + 140s - "smiles": "COc1cc[nH]n1" + 140s - }, + 140s - { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAIAAAACAAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAgZAKAAAAAAEB0AoAAAAAwMGQGgAAAADAwEHQDgAAAADAQMGQGgAAAADAwELAAEAAQIAAgMAAwRIDAUDSAwEBkgMBwVIDAYHSAwXBAAAAAAAAAAW", + 140s - "smiles": "COOc1cc[nH]n1" + 140s - }, + 140s - { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAJAAAACQAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAggAKAAAAAACBkAoAAAAAAQHQCgAAAADAwZAaAAAAAMDAQdAOAAAAAMBAwZAaAAAAAMDAQsAAQABAgACAwADBAAEBUgMBgRIDAUHSAwIBkgMBwhIDBcEAAAAAAAAABY=",+ 140s - "smiles": "COOOc1cc[nH]n1" + 140s - } + 140s - ] + 140s - } + 140s - 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, true, fal... 140s + ^ 140s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, false); 140s - mol_to_xqmol 140s ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 140s - { + 140s - "xqm_type": "1", + 140s - "mol": { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0AoAAAAAwMHQDgAAAADAQMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=",+ 140s - "smiles": "COc1cc[nH]n1" + 140s - } + 140s - } + 140s - 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, fa... 140s + ^ 140s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, false, true); 140s - mol_to_xqmol 140s ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 140s - { + 140s - "xqm_type": "1", + 140s - "mol": { + 140s - "pkl": "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",+ 140s - "smarts": "[#6]-[#8]-[#6&D3]1:[#7&D2]:[#7&D2]:[#6&D2]:[#6&D2]:1" + 140s - } + 140s - } + 140s - 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, fa... 140s + ^ 140s -- substructure searching 140s select 'Cc1[nH]nc(F)c1'::mol @> mol_to_xqmol('Cc1n[nH]c(F)c1'::mol); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'Cc1[nH]nc(F)c1'::mol @> mol_to_xqmol('Cc1n[nH]c(F)c1... 140s + ^ 140s select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH]c(F)c1'::mol)); 140s - substruct 140s ------------ 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH... 140s + ^ 140s select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH]c(F)n1'::mol)); 140s - substruct 140s ------------ 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH... 140s + ^ 140s select substruct('COC'::mol,'COC |LN:1:1.3|'::mol); 140s - substruct 140s ------------ 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select substruct('COC'::mol,'COC |LN:1:1.3|'::mol); 140s + ^ 140s select substruct('COC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 140s - substruct 140s ------------ 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select substruct('COC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::m... 140s + ^ 140s select substruct('COOC'::mol,'COC |LN:1:1.3|'::mol); 140s - substruct 140s ------------ 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select substruct('COOC'::mol,'COC |LN:1:1.3|'::mol); 140s + ^ 140s select substruct('COOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 140s - substruct 140s ------------ 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select substruct('COOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::... 140s + ^ 140s select substruct('COOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 140s - substruct 140s ------------ 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select substruct('COOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|':... 140s + ^ 140s select substruct('COOOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 140s - substruct 140s ------------ 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select substruct('COOOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'... 140s + ^ 140s select 'COc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...'COc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 140s + ^ 140s select 'COc1[n][nH]cc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...Oc1[n][nH]cc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 140s + ^ 140s select 'COOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...COOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 140s + ^ 140s select 'COOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...OOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 140s + ^ 140s select 'COOOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...OOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 140s + ^ 140s -- edge cases and error handling 140s select mol_to_xqmol('C1'::mol); 140s -ERROR: could not create molecule from SMILES 'C1' 140s +ERROR: type "mol" does not exist 140s LINE 1: select mol_to_xqmol('C1'::mol); 140s - ^ 140s + ^ 140s select mol_to_xqmol('c1cc1'::mol); 140s -ERROR: MolToXQMol: Can't kekulize mol. Unkekulized atoms: 0 1 2 140s +ERROR: type "mol" does not exist 140s +LINE 1: select mol_to_xqmol('c1cc1'::mol); 140s + ^ 140s select mol_to_xqmol('COC1=NNC=C1'::mol); 140s - mol_to_xqmol 140s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 140s - { + 140s - "xqm_type": "3", + 140s - "tautomers": [ + 140s - { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0AoAAAAAwMHQDgAAAADAQMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 140s - "smiles": "COc1cc[nH]n1" + 140s - }, + 140s - { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0A4AAAAAwEDB2AoAAAAAwMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 140s - "smiles": "COc1ccn[nH]1" + 140s - } + 140s - ], + 140s - "template": { + 140s - "pkl": "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",+ 140s - "smarts": "[#6]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 140s - }, + 140s - "modifiedAtoms": [ + 140s - "3", + 140s - "4" + 140s - ], + 140s - "modifiedBonds": [ + 140s - "2", + 140s - "4", + 140s - "5", + 140s - "6" + 140s - ] + 140s - } + 140s - 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select mol_to_xqmol('COC1=NNC=C1'::mol); 140s + ^ 140s select 'CCOC1=NNC=C1'::mol@>mol_to_xqmol('COC1=NNC=C1'::mol); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'CCOC1=NNC=C1'::mol@>mol_to_xqmol('COC1=NNC=C1'::mol)... 140s + ^ 140s select mol_to_xqmol('CCCC'::mol); 140s - mol_to_xqmol 140s ----------------------------------------------------------------------------------------------------------------------------------------- 140s - { + 140s - "xqm_type": "1", + 140s - "mol": { + 140s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAEAAAAAwAAAIABBgBgAAAAAQMGAGAAAAACAgYAYAAAAAICBgBgAAAAAQMLAAEAAQIAAgMAFAAAAAAXBAAAAAAAAAAW",+ 140s - "smiles": "CCCC" + 140s - } + 140s - } + 140s - 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select mol_to_xqmol('CCCC'::mol); 140s + ^ 140s select 'CCCCOC'::mol@>mol_to_xqmol('CCCC'::mol); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'CCCCOC'::mol@>mol_to_xqmol('CCCC'::mol); 140s + ^ 140s -- interaction with the generic groups 140s select 'COC1=NNC(CC)=C1'::mol @>> mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 140s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'COC1=NNC(CC)=C1'::mol @>> mol_adjust_query_propertie... 140s + ^ 140s select 'COC1=NNC(C=C)=C1'::mol @>> mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 140s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'COC1=NNC(C=C)=C1'::mol @>> mol_adjust_query_properti... 140s + ^ 140s select 'COC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 140s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'COC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_qu... 140s + ^ 140s select 'COC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 140s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'COC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_q... 140s + ^ 140s select 'COOC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 140s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'COOC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_q... 140s + ^ 140s select 'COOC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 140s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'COOC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_... 140s + ^ 140s -- problems we've encountered 140s 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); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: ...ect 'CCOC(=O)c1cc2n(n1)C(C(=O)O)Nc1cc(Cl)ccc1-2'::mol @> mol... 140s + ^ 140s -- link nodes and variable attachment points 140s select 'Cc1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 140s Mrv2305 09052314502D 140s @@ -466,11 +184,9 @@ 140s M V30 END BOND 140s M V30 END CTAB 140s M END')); 140s - ?column? 140s ----------- 140s - t 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'Cc1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_... 140s + ^ 140s select 'c1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 140s Mrv2305 09052314502D 140s 140s @@ -509,8 +225,6 @@ 140s M V30 END BOND 140s M V30 END CTAB 140s M END')); 140s - ?column? 140s ----------- 140s - f 140s -(1 row) 140s - 140s +ERROR: type "mol" does not exist 140s +LINE 1: select 'c1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_c... 140s + ^ 140s ### End 17 installcheck (FAILED with exit code 1) ### 140s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 141s autopkgtest [03:49:05]: test installcheck: -----------------------] 141s installcheck SKIP exit status 77 and marked as skippable 141s autopkgtest [03:49:05]: test installcheck: - - - - - - - - - - results - - - - - - - - - - 141s autopkgtest [03:49:05]: @@@@@@@@@@@@@@@@@@@@ summary 141s installcheck SKIP exit status 77 and marked as skippable 146s nova [W] Using flock in prodstack6-s390x 146s Creating nova instance adt-plucky-s390x-rdkit-20241114-034644-juju-7f2275-prod-proposed-migration-environment-20-13809071-f551-4772-b5ab-d8d8f415df43 from image adt/ubuntu-plucky-s390x-server-20241113.img (UUID e740277e-1f72-40ae-bfbe-46030537c71c)...