0s autopkgtest [03:48:06]: starting date and time: 2024-11-14 03:48:06+0000 0s autopkgtest [03:48:06]: git checkout: 6f3be7a8 Fix armhf LXD image generation for plucky 0s autopkgtest [03:48:06]: host juju-7f2275-prod-proposed-migration-environment-20; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.nfa5ivah/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-ppc64el --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-20@bos03-ppc64el-5.secgroup --name adt-plucky-ppc64el-rdkit-20241114-034806-juju-7f2275-prod-proposed-migration-environment-20-1e66c34c-6181-4e7f-a5a0-64922f73e2a4 --image adt/ubuntu-plucky-ppc64el-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-20 --net-id=net_prod-proposed-migration-ppc64el -e TERM=linux -e ''"'"'http_proxy=http://squid.internal:3128'"'"'' -e ''"'"'https_proxy=http://squid.internal:3128'"'"'' -e ''"'"'no_proxy=127.0.0.1,127.0.1.1,login.ubuntu.com,localhost,localdomain,novalocal,internal,archive.ubuntu.com,ports.ubuntu.com,security.ubuntu.com,ddebs.ubuntu.com,changelogs.ubuntu.com,keyserver.ubuntu.com,launchpadlibrarian.net,launchpadcontent.net,launchpad.net,10.24.0.0/24,keystone.ps5.canonical.com,objectstorage.prodstack5.canonical.com'"'"'' --mirror=http://ftpmaster.internal/ubuntu/ 114s autopkgtest [03:50:00]: testbed dpkg architecture: ppc64el 114s autopkgtest [03:50:00]: testbed apt version: 2.9.8 114s autopkgtest [03:50:00]: @@@@@@@@@@@@@@@@@@@@ test bed setup 115s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [73.9 kB] 115s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [15.4 kB] 115s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [991 kB] 115s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [7016 B] 115s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [101 kB] 115s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main ppc64el Packages [112 kB] 115s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/universe ppc64el Packages [716 kB] 115s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse ppc64el Packages [8544 B] 116s Fetched 2025 kB in 1s (2102 kB/s) 116s Reading package lists... 118s Reading package lists... 118s Building dependency tree... 118s Reading state information... 118s Calculating upgrade... 118s The following packages will be upgraded: 118s bpfcc-tools bpftrace libbpfcc libgnutls30t64 libjson-glib-1.0-0 118s libjson-glib-1.0-common libnewt0.52 libutempter0 python3-bpfcc python3-newt 118s whiptail 119s 11 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 119s Need to get 4598 kB of archives. 119s After this operation, 73.7 kB of additional disk space will be used. 119s Get:1 http://ftpmaster.internal/ubuntu plucky/main ppc64el libgnutls30t64 ppc64el 3.8.8-2ubuntu1 [1072 kB] 119s Get:2 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-newt ppc64el 0.52.24-2ubuntu4 [21.8 kB] 119s Get:3 http://ftpmaster.internal/ubuntu plucky/main ppc64el libnewt0.52 ppc64el 0.52.24-2ubuntu4 [62.1 kB] 119s Get:4 http://ftpmaster.internal/ubuntu plucky/main ppc64el whiptail ppc64el 0.52.24-2ubuntu4 [19.5 kB] 119s Get:5 http://ftpmaster.internal/ubuntu plucky/main ppc64el libbpfcc ppc64el 0.30.0+ds-1ubuntu5 [696 kB] 119s Get:6 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-bpfcc all 0.30.0+ds-1ubuntu5 [40.4 kB] 119s Get:7 http://ftpmaster.internal/ubuntu plucky/main ppc64el bpfcc-tools all 0.30.0+ds-1ubuntu5 [697 kB] 119s Get:8 http://ftpmaster.internal/ubuntu plucky/main ppc64el bpftrace ppc64el 0.21.2-2ubuntu2 [1898 kB] 119s Get:9 http://ftpmaster.internal/ubuntu plucky/main ppc64el libjson-glib-1.0-common all 1.10.0+ds-3 [5586 B] 119s Get:10 http://ftpmaster.internal/ubuntu plucky/main ppc64el libjson-glib-1.0-0 ppc64el 1.10.0+ds-3 [76.0 kB] 119s Get:11 http://ftpmaster.internal/ubuntu plucky/main ppc64el libutempter0 ppc64el 1.2.1-4 [9850 B] 120s Fetched 4598 kB in 1s (5497 kB/s) 120s (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 ... 73767 files and directories currently installed.) 120s Preparing to unpack .../libgnutls30t64_3.8.8-2ubuntu1_ppc64el.deb ... 120s Unpacking libgnutls30t64:ppc64el (3.8.8-2ubuntu1) over (3.8.6-2ubuntu1) ... 120s Setting up libgnutls30t64:ppc64el (3.8.8-2ubuntu1) ... 120s (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 ... 73767 files and directories currently installed.) 120s Preparing to unpack .../0-python3-newt_0.52.24-2ubuntu4_ppc64el.deb ... 120s Unpacking python3-newt:ppc64el (0.52.24-2ubuntu4) over (0.52.24-2ubuntu3) ... 120s Preparing to unpack .../1-libnewt0.52_0.52.24-2ubuntu4_ppc64el.deb ... 120s Unpacking libnewt0.52:ppc64el (0.52.24-2ubuntu4) over (0.52.24-2ubuntu3) ... 120s Preparing to unpack .../2-whiptail_0.52.24-2ubuntu4_ppc64el.deb ... 120s Unpacking whiptail (0.52.24-2ubuntu4) over (0.52.24-2ubuntu3) ... 120s Preparing to unpack .../3-libbpfcc_0.30.0+ds-1ubuntu5_ppc64el.deb ... 120s Unpacking libbpfcc:ppc64el (0.30.0+ds-1ubuntu5) over (0.30.0+ds-1ubuntu4) ... 120s Preparing to unpack .../4-python3-bpfcc_0.30.0+ds-1ubuntu5_all.deb ... 120s Unpacking python3-bpfcc (0.30.0+ds-1ubuntu5) over (0.30.0+ds-1ubuntu4) ... 120s Preparing to unpack .../5-bpfcc-tools_0.30.0+ds-1ubuntu5_all.deb ... 120s Unpacking bpfcc-tools (0.30.0+ds-1ubuntu5) over (0.30.0+ds-1ubuntu4) ... 120s Preparing to unpack .../6-bpftrace_0.21.2-2ubuntu2_ppc64el.deb ... 120s Unpacking bpftrace (0.21.2-2ubuntu2) over (0.21.2-2) ... 120s Preparing to unpack .../7-libjson-glib-1.0-common_1.10.0+ds-3_all.deb ... 120s Unpacking libjson-glib-1.0-common (1.10.0+ds-3) over (1.10.0+ds-2) ... 120s Preparing to unpack .../8-libjson-glib-1.0-0_1.10.0+ds-3_ppc64el.deb ... 120s Unpacking libjson-glib-1.0-0:ppc64el (1.10.0+ds-3) over (1.10.0+ds-2) ... 120s Preparing to unpack .../9-libutempter0_1.2.1-4_ppc64el.deb ... 120s Unpacking libutempter0:ppc64el (1.2.1-4) over (1.2.1-3build1) ... 120s Setting up libnewt0.52:ppc64el (0.52.24-2ubuntu4) ... 120s Setting up python3-newt:ppc64el (0.52.24-2ubuntu4) ... 121s Setting up libutempter0:ppc64el (1.2.1-4) ... 121s Setting up whiptail (0.52.24-2ubuntu4) ... 121s Setting up libjson-glib-1.0-common (1.10.0+ds-3) ... 121s Setting up libbpfcc:ppc64el (0.30.0+ds-1ubuntu5) ... 121s Setting up python3-bpfcc (0.30.0+ds-1ubuntu5) ... 121s Setting up bpftrace (0.21.2-2ubuntu2) ... 121s Setting up libjson-glib-1.0-0:ppc64el (1.10.0+ds-3) ... 121s Setting up bpfcc-tools (0.30.0+ds-1ubuntu5) ... 121s Processing triggers for man-db (2.12.1-3) ... 122s Processing triggers for libc-bin (2.40-1ubuntu3) ... 122s Reading package lists... 122s Building dependency tree... 122s Reading state information... 123s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 123s Hit:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease 123s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 123s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 123s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 124s Reading package lists... 124s Reading package lists... 124s Building dependency tree... 124s Reading state information... 125s Calculating upgrade... 125s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 125s Reading package lists... 125s Building dependency tree... 125s Reading state information... 125s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 128s autopkgtest [03:50:14]: testbed running kernel: Linux 6.11.0-8-generic #8-Ubuntu SMP Mon Sep 16 13:49:23 UTC 2024 128s autopkgtest [03:50:14]: @@@@@@@@@@@@@@@@@@@@ apt-source rdkit 133s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed/universe rdkit 202309.3-7 (dsc) [2959 B] 133s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/universe rdkit 202309.3-7 (tar) [61.9 MB] 133s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/universe rdkit 202309.3-7 (diff) [25.2 kB] 134s gpgv: Signature made Mon Sep 23 11:07:49 2024 UTC 134s gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 134s gpgv: issuer "merkys@debian.org" 134s gpgv: Can't check signature: No public key 134s dpkg-source: warning: cannot verify inline signature for ./rdkit_202309.3-7.dsc: no acceptable signature found 137s autopkgtest [03:50:23]: testing package rdkit version 202309.3-7 137s autopkgtest [03:50:23]: build not needed 146s autopkgtest [03:50:32]: test installcheck: preparing testbed 148s Reading package lists... 148s Building dependency tree... 148s Reading state information... 149s Starting pkgProblemResolver with broken count: 0 149s Starting 2 pkgProblemResolver with broken count: 0 149s Done 149s The following additional packages will be installed: 149s fontconfig-config fonts-freefont-ttf libblas3 libboost-iostreams1.83.0 149s libboost-python1.83.0 libboost-serialization1.83.0 libcairo2 libcoordgen3 149s libfontconfig1 libgfortran5 libinchi1.07 libjs-jquery libjs-underscore 149s libjson-perl liblapack3 libmaeparser1 libpixman-1-0 libpq5 librdkit-dev 149s librdkit1t64 libxcb-render0 libxcb-shm0 libxrender1 libxslt1.1 postgresql-17 149s postgresql-17-rdkit postgresql-client-17 postgresql-client-common 149s postgresql-common python3-numpy python3-rdkit rdkit-data rdkit-doc ssl-cert 149s Suggested packages: 149s postgresql-doc-17 gcc gfortran python-numpy-doc python3-dev python3-pytest 149s Recommended packages: 149s javascript-common libjson-xs-perl 149s The following NEW packages will be installed: 149s autopkgtest-satdep fontconfig-config fonts-freefont-ttf libblas3 149s libboost-iostreams1.83.0 libboost-python1.83.0 libboost-serialization1.83.0 149s libcairo2 libcoordgen3 libfontconfig1 libgfortran5 libinchi1.07 libjs-jquery 149s libjs-underscore libjson-perl liblapack3 libmaeparser1 libpixman-1-0 libpq5 149s librdkit-dev librdkit1t64 libxcb-render0 libxcb-shm0 libxrender1 libxslt1.1 149s postgresql-17 postgresql-17-rdkit postgresql-client-17 149s postgresql-client-common postgresql-common python3-numpy python3-rdkit 149s rdkit-data rdkit-doc ssl-cert 149s 0 upgraded, 35 newly installed, 0 to remove and 0 not upgraded. 149s Need to get 69.6 MB/69.6 MB of archives. 149s After this operation, 353 MB of additional disk space will be used. 149s Get:1 /tmp/autopkgtest.lkQvpC/1-autopkgtest-satdep.deb autopkgtest-satdep ppc64el 0 [756 B] 149s Get:2 http://ftpmaster.internal/ubuntu plucky/main ppc64el libjson-perl all 4.10000-1 [81.9 kB] 149s Get:3 http://ftpmaster.internal/ubuntu plucky/main ppc64el postgresql-client-common all 262 [36.7 kB] 149s Get:4 http://ftpmaster.internal/ubuntu plucky/main ppc64el ssl-cert all 1.1.2ubuntu2 [18.0 kB] 149s Get:5 http://ftpmaster.internal/ubuntu plucky/main ppc64el postgresql-common all 262 [162 kB] 149s Get:6 http://ftpmaster.internal/ubuntu plucky/main ppc64el fonts-freefont-ttf all 20211204+svn4273-2 [5641 kB] 150s Get:7 http://ftpmaster.internal/ubuntu plucky/main ppc64el fontconfig-config ppc64el 2.15.0-1.1ubuntu2 [37.4 kB] 150s Get:8 http://ftpmaster.internal/ubuntu plucky/main ppc64el libblas3 ppc64el 3.12.0-3build2 [222 kB] 150s Get:9 http://ftpmaster.internal/ubuntu plucky/main ppc64el libboost-iostreams1.83.0 ppc64el 1.83.0-3.2ubuntu2 [260 kB] 150s Get:10 http://ftpmaster.internal/ubuntu plucky/main ppc64el libboost-python1.83.0 ppc64el 1.83.0-3.2ubuntu2 [316 kB] 150s Get:11 http://ftpmaster.internal/ubuntu plucky/universe ppc64el libboost-serialization1.83.0 ppc64el 1.83.0-3.2ubuntu2 [348 kB] 150s Get:12 http://ftpmaster.internal/ubuntu plucky/main ppc64el libfontconfig1 ppc64el 2.15.0-1.1ubuntu2 [190 kB] 150s Get:13 http://ftpmaster.internal/ubuntu plucky/main ppc64el libpixman-1-0 ppc64el 0.44.0-3 [334 kB] 150s Get:14 http://ftpmaster.internal/ubuntu plucky/main ppc64el libxcb-render0 ppc64el 1.17.0-2 [17.2 kB] 150s Get:15 http://ftpmaster.internal/ubuntu plucky/main ppc64el libxcb-shm0 ppc64el 1.17.0-2 [5980 B] 150s Get:16 http://ftpmaster.internal/ubuntu plucky/main ppc64el libxrender1 ppc64el 1:0.9.10-1.1build1 [23.1 kB] 150s Get:17 http://ftpmaster.internal/ubuntu plucky/main ppc64el libcairo2 ppc64el 1.18.2-2 [747 kB] 150s Get:18 http://ftpmaster.internal/ubuntu plucky/universe ppc64el libcoordgen3 ppc64el 3.0.2-1 [263 kB] 150s Get:19 http://ftpmaster.internal/ubuntu plucky/main ppc64el libgfortran5 ppc64el 14.2.0-8ubuntu1 [571 kB] 150s Get:20 http://ftpmaster.internal/ubuntu plucky-proposed/universe ppc64el libinchi1.07 ppc64el 1.07.1+dfsg-4ubuntu1 [775 kB] 150s Get:21 http://ftpmaster.internal/ubuntu plucky/main ppc64el libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 150s Get:22 http://ftpmaster.internal/ubuntu plucky/main ppc64el libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 150s Get:23 http://ftpmaster.internal/ubuntu plucky/main ppc64el liblapack3 ppc64el 3.12.0-3build2 [2806 kB] 150s Get:24 http://ftpmaster.internal/ubuntu plucky/universe ppc64el libmaeparser1 ppc64el 1.3.1-1build1 [96.1 kB] 150s Get:25 http://ftpmaster.internal/ubuntu plucky/main ppc64el libpq5 ppc64el 17.0-1 [280 kB] 150s Get:26 http://ftpmaster.internal/ubuntu plucky-proposed/universe ppc64el librdkit1t64 ppc64el 202309.3-7 [5808 kB] 150s Get:27 http://ftpmaster.internal/ubuntu plucky-proposed/universe ppc64el librdkit-dev ppc64el 202309.3-7 [305 kB] 150s Get:28 http://ftpmaster.internal/ubuntu plucky/main ppc64el libxslt1.1 ppc64el 1.1.39-0exp1ubuntu1 [191 kB] 150s Get:29 http://ftpmaster.internal/ubuntu plucky/main ppc64el postgresql-client-17 ppc64el 17.0-1 [2251 kB] 150s Get:30 http://ftpmaster.internal/ubuntu plucky/main ppc64el postgresql-17 ppc64el 17.0-1 [19.3 MB] 151s Get:31 http://ftpmaster.internal/ubuntu plucky-proposed/universe ppc64el postgresql-17-rdkit ppc64el 202309.3-7 [375 kB] 151s Get:32 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-numpy ppc64el 1:1.26.4+ds-11build1 [4434 kB] 151s Get:33 http://ftpmaster.internal/ubuntu plucky-proposed/universe ppc64el rdkit-data all 202309.3-7 [12.6 MB] 151s Get:34 http://ftpmaster.internal/ubuntu plucky-proposed/universe ppc64el python3-rdkit ppc64el 202309.3-7 [4855 kB] 151s Get:35 http://ftpmaster.internal/ubuntu plucky-proposed/universe ppc64el rdkit-doc all 202309.3-7 [5829 kB] 152s Preconfiguring packages ... 152s Fetched 69.6 MB in 2s (28.7 MB/s) 152s Selecting previously unselected package libjson-perl. 152s (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 ... 73768 files and directories currently installed.) 152s Preparing to unpack .../00-libjson-perl_4.10000-1_all.deb ... 152s Unpacking libjson-perl (4.10000-1) ... 152s Selecting previously unselected package postgresql-client-common. 152s Preparing to unpack .../01-postgresql-client-common_262_all.deb ... 152s Unpacking postgresql-client-common (262) ... 152s Selecting previously unselected package ssl-cert. 152s Preparing to unpack .../02-ssl-cert_1.1.2ubuntu2_all.deb ... 152s Unpacking ssl-cert (1.1.2ubuntu2) ... 152s Selecting previously unselected package postgresql-common. 152s Preparing to unpack .../03-postgresql-common_262_all.deb ... 152s Adding 'diversion of /usr/bin/pg_config to /usr/bin/pg_config.libpq-dev by postgresql-common' 152s Unpacking postgresql-common (262) ... 152s Selecting previously unselected package fonts-freefont-ttf. 152s Preparing to unpack .../04-fonts-freefont-ttf_20211204+svn4273-2_all.deb ... 152s Unpacking fonts-freefont-ttf (20211204+svn4273-2) ... 152s Selecting previously unselected package fontconfig-config. 152s Preparing to unpack .../05-fontconfig-config_2.15.0-1.1ubuntu2_ppc64el.deb ... 152s Unpacking fontconfig-config (2.15.0-1.1ubuntu2) ... 152s Selecting previously unselected package libblas3:ppc64el. 152s Preparing to unpack .../06-libblas3_3.12.0-3build2_ppc64el.deb ... 152s Unpacking libblas3:ppc64el (3.12.0-3build2) ... 152s Selecting previously unselected package libboost-iostreams1.83.0:ppc64el. 152s Preparing to unpack .../07-libboost-iostreams1.83.0_1.83.0-3.2ubuntu2_ppc64el.deb ... 152s Unpacking libboost-iostreams1.83.0:ppc64el (1.83.0-3.2ubuntu2) ... 152s Selecting previously unselected package libboost-python1.83.0. 152s Preparing to unpack .../08-libboost-python1.83.0_1.83.0-3.2ubuntu2_ppc64el.deb ... 152s Unpacking libboost-python1.83.0 (1.83.0-3.2ubuntu2) ... 152s Selecting previously unselected package libboost-serialization1.83.0:ppc64el. 152s Preparing to unpack .../09-libboost-serialization1.83.0_1.83.0-3.2ubuntu2_ppc64el.deb ... 152s Unpacking libboost-serialization1.83.0:ppc64el (1.83.0-3.2ubuntu2) ... 152s Selecting previously unselected package libfontconfig1:ppc64el. 152s Preparing to unpack .../10-libfontconfig1_2.15.0-1.1ubuntu2_ppc64el.deb ... 152s Unpacking libfontconfig1:ppc64el (2.15.0-1.1ubuntu2) ... 152s Selecting previously unselected package libpixman-1-0:ppc64el. 152s Preparing to unpack .../11-libpixman-1-0_0.44.0-3_ppc64el.deb ... 152s Unpacking libpixman-1-0:ppc64el (0.44.0-3) ... 152s Selecting previously unselected package libxcb-render0:ppc64el. 152s Preparing to unpack .../12-libxcb-render0_1.17.0-2_ppc64el.deb ... 152s Unpacking libxcb-render0:ppc64el (1.17.0-2) ... 152s Selecting previously unselected package libxcb-shm0:ppc64el. 152s Preparing to unpack .../13-libxcb-shm0_1.17.0-2_ppc64el.deb ... 152s Unpacking libxcb-shm0:ppc64el (1.17.0-2) ... 152s Selecting previously unselected package libxrender1:ppc64el. 152s Preparing to unpack .../14-libxrender1_1%3a0.9.10-1.1build1_ppc64el.deb ... 152s Unpacking libxrender1:ppc64el (1:0.9.10-1.1build1) ... 152s Selecting previously unselected package libcairo2:ppc64el. 152s Preparing to unpack .../15-libcairo2_1.18.2-2_ppc64el.deb ... 152s Unpacking libcairo2:ppc64el (1.18.2-2) ... 152s Selecting previously unselected package libcoordgen3:ppc64el. 152s Preparing to unpack .../16-libcoordgen3_3.0.2-1_ppc64el.deb ... 152s Unpacking libcoordgen3:ppc64el (3.0.2-1) ... 152s Selecting previously unselected package libgfortran5:ppc64el. 152s Preparing to unpack .../17-libgfortran5_14.2.0-8ubuntu1_ppc64el.deb ... 152s Unpacking libgfortran5:ppc64el (14.2.0-8ubuntu1) ... 152s Selecting previously unselected package libinchi1.07. 152s Preparing to unpack .../18-libinchi1.07_1.07.1+dfsg-4ubuntu1_ppc64el.deb ... 152s Unpacking libinchi1.07 (1.07.1+dfsg-4ubuntu1) ... 152s Selecting previously unselected package libjs-jquery. 152s Preparing to unpack .../19-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 152s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 152s Selecting previously unselected package libjs-underscore. 152s Preparing to unpack .../20-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 152s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 152s Selecting previously unselected package liblapack3:ppc64el. 152s Preparing to unpack .../21-liblapack3_3.12.0-3build2_ppc64el.deb ... 152s Unpacking liblapack3:ppc64el (3.12.0-3build2) ... 152s Selecting previously unselected package libmaeparser1:ppc64el. 152s Preparing to unpack .../22-libmaeparser1_1.3.1-1build1_ppc64el.deb ... 152s Unpacking libmaeparser1:ppc64el (1.3.1-1build1) ... 152s Selecting previously unselected package libpq5:ppc64el. 152s Preparing to unpack .../23-libpq5_17.0-1_ppc64el.deb ... 152s Unpacking libpq5:ppc64el (17.0-1) ... 153s Selecting previously unselected package librdkit1t64. 153s Preparing to unpack .../24-librdkit1t64_202309.3-7_ppc64el.deb ... 153s Unpacking librdkit1t64 (202309.3-7) ... 153s Selecting previously unselected package librdkit-dev. 153s Preparing to unpack .../25-librdkit-dev_202309.3-7_ppc64el.deb ... 153s Unpacking librdkit-dev (202309.3-7) ... 153s Selecting previously unselected package libxslt1.1:ppc64el. 153s Preparing to unpack .../26-libxslt1.1_1.1.39-0exp1ubuntu1_ppc64el.deb ... 153s Unpacking libxslt1.1:ppc64el (1.1.39-0exp1ubuntu1) ... 153s Selecting previously unselected package postgresql-client-17. 153s Preparing to unpack .../27-postgresql-client-17_17.0-1_ppc64el.deb ... 153s Unpacking postgresql-client-17 (17.0-1) ... 153s Selecting previously unselected package postgresql-17. 153s Preparing to unpack .../28-postgresql-17_17.0-1_ppc64el.deb ... 153s Unpacking postgresql-17 (17.0-1) ... 153s Selecting previously unselected package postgresql-17-rdkit. 153s Preparing to unpack .../29-postgresql-17-rdkit_202309.3-7_ppc64el.deb ... 153s Unpacking postgresql-17-rdkit (202309.3-7) ... 153s Selecting previously unselected package python3-numpy. 153s Preparing to unpack .../30-python3-numpy_1%3a1.26.4+ds-11build1_ppc64el.deb ... 153s Unpacking python3-numpy (1:1.26.4+ds-11build1) ... 154s Selecting previously unselected package rdkit-data. 154s Preparing to unpack .../31-rdkit-data_202309.3-7_all.deb ... 154s Unpacking rdkit-data (202309.3-7) ... 154s Selecting previously unselected package python3-rdkit. 154s Preparing to unpack .../32-python3-rdkit_202309.3-7_ppc64el.deb ... 154s Unpacking python3-rdkit (202309.3-7) ... 154s Selecting previously unselected package rdkit-doc. 154s Preparing to unpack .../33-rdkit-doc_202309.3-7_all.deb ... 154s Unpacking rdkit-doc (202309.3-7) ... 155s Selecting previously unselected package autopkgtest-satdep. 155s Preparing to unpack .../34-1-autopkgtest-satdep.deb ... 155s Unpacking autopkgtest-satdep (0) ... 155s Setting up postgresql-client-common (262) ... 155s Setting up libboost-python1.83.0 (1.83.0-3.2ubuntu2) ... 155s Setting up libpixman-1-0:ppc64el (0.44.0-3) ... 155s Setting up libxrender1:ppc64el (1:0.9.10-1.1build1) ... 155s Setting up libxcb-render0:ppc64el (1.17.0-2) ... 155s Setting up libpq5:ppc64el (17.0-1) ... 155s Setting up fonts-freefont-ttf (20211204+svn4273-2) ... 155s Setting up libxcb-shm0:ppc64el (1.17.0-2) ... 155s Setting up rdkit-data (202309.3-7) ... 155s Setting up libboost-serialization1.83.0:ppc64el (1.83.0-3.2ubuntu2) ... 155s Setting up libblas3:ppc64el (3.12.0-3build2) ... 155s update-alternatives: using /usr/lib/powerpc64le-linux-gnu/blas/libblas.so.3 to provide /usr/lib/powerpc64le-linux-gnu/libblas.so.3 (libblas.so.3-powerpc64le-linux-gnu) in auto mode 155s Setting up ssl-cert (1.1.2ubuntu2) ... 155s Created symlink '/etc/systemd/system/multi-user.target.wants/ssl-cert.service' → '/usr/lib/systemd/system/ssl-cert.service'. 156s Setting up libboost-iostreams1.83.0:ppc64el (1.83.0-3.2ubuntu2) ... 156s Setting up libgfortran5:ppc64el (14.2.0-8ubuntu1) ... 156s Setting up libjson-perl (4.10000-1) ... 156s Setting up libxslt1.1:ppc64el (1.1.39-0exp1ubuntu1) ... 156s Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 156s Setting up libcoordgen3:ppc64el (3.0.2-1) ... 156s Setting up libinchi1.07 (1.07.1+dfsg-4ubuntu1) ... 156s Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 156s Setting up liblapack3:ppc64el (3.12.0-3build2) ... 156s update-alternatives: using /usr/lib/powerpc64le-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/powerpc64le-linux-gnu/liblapack.so.3 (liblapack.so.3-powerpc64le-linux-gnu) in auto mode 156s Setting up postgresql-client-17 (17.0-1) ... 156s 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 156s Setting up fontconfig-config (2.15.0-1.1ubuntu2) ... 156s Setting up rdkit-doc (202309.3-7) ... 156s Setting up libmaeparser1:ppc64el (1.3.1-1build1) ... 156s Setting up postgresql-common (262) ... 157s 157s Creating config file /etc/postgresql-common/createcluster.conf with new version 157s Building PostgreSQL dictionaries from installed myspell/hunspell packages... 157s Removing obsolete dictionary files: 157s Created symlink '/etc/systemd/system/multi-user.target.wants/postgresql.service' → '/usr/lib/systemd/system/postgresql.service'. 158s Setting up python3-numpy (1:1.26.4+ds-11build1) ... 160s Setting up libfontconfig1:ppc64el (2.15.0-1.1ubuntu2) ... 160s Setting up postgresql-17 (17.0-1) ... 160s Creating new PostgreSQL cluster 17/main ... 160s /usr/lib/postgresql/17/bin/initdb -D /var/lib/postgresql/17/main --auth-local peer --auth-host scram-sha-256 --no-instructions 160s The files belonging to this database system will be owned by user "postgres". 160s This user must also own the server process. 160s 160s The database cluster will be initialized with locale "C.UTF-8". 160s The default database encoding has accordingly been set to "UTF8". 160s The default text search configuration will be set to "english". 160s 160s Data page checksums are disabled. 160s 160s fixing permissions on existing directory /var/lib/postgresql/17/main ... ok 160s creating subdirectories ... ok 160s selecting dynamic shared memory implementation ... posix 160s selecting default "max_connections" ... 100 160s selecting default "shared_buffers" ... 128MB 160s selecting default time zone ... Etc/UTC 160s creating configuration files ... ok 160s running bootstrap script ... ok 161s performing post-bootstrap initialization ... ok 161s syncing data to disk ... ok 166s Setting up libcairo2:ppc64el (1.18.2-2) ... 166s Setting up librdkit1t64 (202309.3-7) ... 166s Setting up postgresql-17-rdkit (202309.3-7) ... 166s Setting up python3-rdkit (202309.3-7) ... 166s Setting up librdkit-dev (202309.3-7) ... 166s Setting up autopkgtest-satdep (0) ... 166s Processing triggers for man-db (2.12.1-3) ... 166s Processing triggers for libc-bin (2.40-1ubuntu3) ... 169s (Reading database ... 83348 files and directories currently installed.) 169s Removing autopkgtest-satdep (0) ... 169s autopkgtest [03:50:55]: test installcheck: [----------------------- 169s ### PostgreSQL 17 installcheck ### 170s Creating new PostgreSQL cluster 17/regress ... 172s make: Entering directory '/tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit' 172s echo "# +++ regress install-check in +++" && /usr/lib/postgresql/17/lib/pgxs/src/makefiles/../../src/test/regress/pg_regress --inputdir=/tmp/autopkgtest.lkQvpC/build.qWt/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 172s # +++ regress install-check in +++ 172s # using postmaster on localhost, port 5433 173s not ok 1 - rdkit-91 90 ms 173s not ok 2 - props 29 ms 173s not ok 3 - btree 29 ms 173s not ok 4 - molgist 26 ms 173s not ok 5 - bfpgist-91 23 ms 173s not ok 6 - bfpgin 24 ms 173s not ok 7 - sfpgist 24 ms 173s not ok 8 - slfpgist 27 ms 173s not ok 9 - fps 28 ms 173s not ok 10 - reaction 45 ms 173s not ok 11 - fmcs 21 ms 173s not ok 12 - query 21 ms 173s # 13 of 13 tests failed. 173s # The differences that caused some tests to fail can be viewed in the file "/tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/regression.diffs". 173s # A copy of the test summary that you see above is saved in the file "/tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/regression.out". 173s not ok 13 - xqm 24 ms 173s 1..13 173s make: Leaving directory '/tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit' 173s make: *** [/usr/lib/postgresql/17/lib/pgxs/src/makefiles/pgxs.mk:436: installcheck] Error 1 173s *** /tmp/pg_virtualenv.TZEGln/log/postgresql-17-regress.log (last 100 lines) *** 173s 2024-11-14 03:50:59.502 UTC [5363] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 18 173s 2024-11-14 03:50:59.502 UTC [5363] ubuntu@contrib_regression STATEMENT: select 'CCCCOC'::mol@>mol_to_xqmol('CCCC'::mol); 173s 2024-11-14 03:50:59.502 UTC [5363] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 27 173s 2024-11-14 03:50:59.502 UTC [5363] ubuntu@contrib_regression STATEMENT: select 'COC1=NNC(CC)=C1'::mol @>> mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 173s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 173s 2024-11-14 03:50:59.502 UTC [5363] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 28 173s 2024-11-14 03:50:59.502 UTC [5363] 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, 173s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 173s 2024-11-14 03:50:59.502 UTC [5363] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 27 173s 2024-11-14 03:50:59.502 UTC [5363] 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, 173s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 173s 2024-11-14 03:50:59.502 UTC [5363] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 28 173s 2024-11-14 03:50:59.502 UTC [5363] 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, 173s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 173s 2024-11-14 03:50:59.502 UTC [5363] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 28 173s 2024-11-14 03:50:59.502 UTC [5363] 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, 173s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 173s 2024-11-14 03:50:59.502 UTC [5363] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 29 173s 2024-11-14 03:50:59.502 UTC [5363] 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, 173s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 173s 2024-11-14 03:50:59.503 UTC [5363] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 54 173s 2024-11-14 03:50:59.503 UTC [5363] 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); 173s 2024-11-14 03:50:59.503 UTC [5363] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 33 173s 2024-11-14 03:50:59.503 UTC [5363] ubuntu@contrib_regression STATEMENT: select 'Cc1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 173s Mrv2305 09052314502D 173s 173s 0 0 0 0 0 999 V3000 173s M V30 BEGIN CTAB 173s M V30 COUNTS 13 13 0 0 0 173s M V30 BEGIN ATOM 173s M V30 1 N -4.75 1.9567 0 0 173s M V30 2 C -6.0837 1.1867 0 0 173s M V30 3 C -6.0837 -0.3534 0 0 173s M V30 4 C -4.75 -1.1234 0 0 173s M V30 5 C -3.4163 -0.3534 0 0 173s M V30 6 C -3.4163 1.1867 0 0 173s M V30 7 N -1.9692 1.7134 0 0 173s M V30 8 N -1.8822 -0.7768 0 0 173s M V30 9 C -1.0211 0.4999 0 0 173s M V30 10 C 0.5179 0.5536 0 0 173s M V30 11 N 1.2409 1.9133 0 0 173s M V30 12 * -5.6391 -0.0967 0 0 173s M V30 13 C -5.6391 -2.4067 0 0 173s M V30 END ATOM 173s M V30 BEGIN BOND 173s M V30 1 1 1 2 173s M V30 2 2 2 3 173s M V30 3 1 3 4 173s M V30 4 2 4 5 173s M V30 5 1 5 6 173s M V30 6 2 1 6 173s M V30 7 1 8 9 173s M V30 8 1 7 6 173s M V30 9 1 5 8 173s M V30 10 2 7 9 173s M V30 11 1 9 10 173s M V30 12 1 10 11 173s M V30 13 1 12 13 ENDPTS=(3 4 3 2) ATTACH=ANY 173s M V30 END BOND 173s M V30 END CTAB 173s M END')); 173s 2024-11-14 03:50:59.503 UTC [5363] ubuntu@contrib_regression ERROR: type "mol" does not exist at character 32 173s 2024-11-14 03:50:59.503 UTC [5363] ubuntu@contrib_regression STATEMENT: select 'c1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 173s Mrv2305 09052314502D 173s 173s 0 0 0 0 0 999 V3000 173s M V30 BEGIN CTAB 173s M V30 COUNTS 13 13 0 0 0 173s M V30 BEGIN ATOM 173s M V30 1 N -4.75 1.9567 0 0 173s M V30 2 C -6.0837 1.1867 0 0 173s M V30 3 C -6.0837 -0.3534 0 0 173s M V30 4 C -4.75 -1.1234 0 0 173s M V30 5 C -3.4163 -0.3534 0 0 173s M V30 6 C -3.4163 1.1867 0 0 173s M V30 7 N -1.9692 1.7134 0 0 173s M V30 8 N -1.8822 -0.7768 0 0 173s M V30 9 C -1.0211 0.4999 0 0 173s M V30 10 C 0.5179 0.5536 0 0 173s M V30 11 N 1.2409 1.9133 0 0 173s M V30 12 * -5.6391 -0.0967 0 0 173s M V30 13 C -5.6391 -2.4067 0 0 173s M V30 END ATOM 173s M V30 BEGIN BOND 173s M V30 1 1 1 2 173s M V30 2 2 2 3 173s M V30 3 1 3 4 173s M V30 4 2 4 5 173s M V30 5 1 5 6 173s M V30 6 2 1 6 173s M V30 7 1 8 9 173s M V30 8 1 7 6 173s M V30 9 1 5 8 173s M V30 10 2 7 9 173s M V30 11 1 9 10 173s M V30 12 1 10 11 173s M V30 13 1 12 13 ENDPTS=(3 4 3 2) ATTACH=ANY 173s M V30 END BOND 173s M V30 END CTAB 173s M END')); 173s Dropping cluster 17/regress ... 173s **** /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/regression.diffs **** 173s diff -U3 /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/rdkit-91_1.out /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/rdkit-91.out 173s --- /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/rdkit-91_1.out 2024-11-14 03:50:23.000000000 +0000 173s +++ /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/rdkit-91.out 2024-11-14 03:50:59.118900489 +0000 173s @@ -4,181 +4,160 @@ 173s -- 173s SET client_min_messages = warning; 173s \set ECHO none 173s +ERROR: commutator operator = is already the commutator of operator = 173s RESET client_min_messages; 173s +SET extra_float_digits=0; 173s SELECT is_valid_smiles('c1ccccc1'); 173s - is_valid_smiles 173s ------------------ 173s - t 173s -(1 row) 173s - 173s +ERROR: function is_valid_smiles(unknown) does not exist 173s +LINE 1: SELECT is_valid_smiles('c1ccccc1'); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT mol_from_smiles('c1ccccc1'); 173s - mol_from_smiles 173s ------------------ 173s - c1ccccc1 173s -(1 row) 173s - 173s +ERROR: function mol_from_smiles(unknown) does not exist 173s +LINE 1: SELECT mol_from_smiles('c1ccccc1'); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT is_valid_smiles('c1ccccc'); 173s - is_valid_smiles 173s ------------------ 173s - f 173s -(1 row) 173s - 173s +ERROR: function is_valid_smiles(unknown) does not exist 173s +LINE 1: SELECT is_valid_smiles('c1ccccc'); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT mol_from_smiles('c1ccccc'); 173s -WARNING: could not create molecule from SMILES 'c1ccccc' 173s - mol_from_smiles 173s ------------------ 173s - 173s -(1 row) 173s - 173s +ERROR: function mol_from_smiles(unknown) does not exist 173s +LINE 1: SELECT mol_from_smiles('c1ccccc'); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT mol_from_smiles('cccccc'); 173s -WARNING: could not create molecule from SMILES 'cccccc' 173s - mol_from_smiles 173s ------------------ 173s - 173s -(1 row) 173s - 173s +ERROR: function mol_from_smiles(unknown) does not exist 173s +LINE 1: SELECT mol_from_smiles('cccccc'); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT is_valid_smiles('c1cccn1'); 173s - is_valid_smiles 173s ------------------ 173s - f 173s -(1 row) 173s - 173s +ERROR: function is_valid_smiles(unknown) does not exist 173s +LINE 1: SELECT is_valid_smiles('c1cccn1'); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT is_valid_smarts('c1ccc[n,c]1'); 173s - is_valid_smarts 173s ------------------ 173s - t 173s -(1 row) 173s - 173s -SELECT mol_from_smarts('c1ccc[n,c]1'); 173s - mol_from_smarts 173s ------------------ 173s - *1cccc1 173s -(1 row) 173s - 173s +ERROR: function is_valid_smarts(unknown) does not exist 173s +LINE 1: SELECT is_valid_smarts('c1ccc[n,c]1'); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +SELECT qmol_from_smarts('c1ccc[n,c]1'); 173s +ERROR: function qmol_from_smarts(unknown) does not exist 173s +LINE 1: SELECT qmol_from_smarts('c1ccc[n,c]1'); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT is_valid_smarts('c1ccc'); 173s - is_valid_smarts 173s ------------------ 173s - f 173s -(1 row) 173s - 173s -SELECT mol_from_smarts('c1ccc'); 173s -WARNING: could not create molecule from SMILES 'c1ccc' 173s - mol_from_smarts 173s ------------------ 173s - 173s -(1 row) 173s - 173s +ERROR: function is_valid_smarts(unknown) does not exist 173s +LINE 1: SELECT is_valid_smarts('c1ccc'); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +SELECT qmol_from_smarts('c1ccc'); 173s +ERROR: function qmol_from_smarts(unknown) does not exist 173s +LINE 1: SELECT qmol_from_smarts('c1ccc'); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT mol_to_smiles(mol_from_smiles('c1ccccc1')); 173s - mol_to_smiles 173s ---------------- 173s - c1ccccc1 173s -(1 row) 173s - 173s +ERROR: function mol_from_smiles(unknown) does not exist 173s +LINE 1: SELECT mol_to_smiles(mol_from_smiles('c1ccccc1')); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT mol_to_smarts(mol_from_smiles('c1ccccc1')); 173s - mol_to_smarts 173s ----------------------------------- 173s - [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 173s -(1 row) 173s - 173s +ERROR: function mol_from_smiles(unknown) does not exist 173s +LINE 1: SELECT mol_to_smarts(mol_from_smiles('c1ccccc1')); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT mol_to_smarts('c1cccc[n,c]1'::qmol); 173s - mol_to_smarts 173s ---------------- 173s - c1cccc[n,c]1 173s -(1 row) 173s - 173s +ERROR: type "qmol" does not exist 173s +LINE 1: SELECT mol_to_smarts('c1cccc[n,c]1'::qmol); 173s + ^ 173s SELECT mol_to_smiles('c1cccc[n,c]1'::qmol); 173s - mol_to_smiles 173s ---------------- 173s - *1ccccc1 173s -(1 row) 173s - 173s +ERROR: type "qmol" does not exist 173s +LINE 1: SELECT mol_to_smiles('c1cccc[n,c]1'::qmol); 173s + ^ 173s SELECT is_valid_smiles(''); 173s - is_valid_smiles 173s ------------------ 173s - t 173s -(1 row) 173s - 173s +ERROR: function is_valid_smiles(unknown) does not exist 173s +LINE 1: SELECT is_valid_smiles(''); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT mol_from_smiles(''); 173s - mol_from_smiles 173s ------------------ 173s - 173s -(1 row) 173s - 173s +ERROR: function mol_from_smiles(unknown) does not exist 173s +LINE 1: SELECT mol_from_smiles(''); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT mol_to_smiles(mol_from_smiles('')); 173s - mol_to_smiles 173s ---------------- 173s - 173s -(1 row) 173s - 173s +ERROR: function mol_from_smiles(unknown) does not exist 173s +LINE 1: SELECT mol_to_smiles(mol_from_smiles('')); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s CREATE TABLE pgmol (id int, m mol); 173s +ERROR: type "mol" does not exist 173s +LINE 1: CREATE TABLE pgmol (id int, m mol); 173s + ^ 173s \copy pgmol from 'data/data' 173s +ERROR: relation "pgmol" does not exist 173s CREATE UNIQUE INDEX mol_ididx ON pgmol (id); 173s +ERROR: relation "pgmol" does not exist 173s SELECT count(*) FROM pgmol; 173s - count 173s -------- 173s - 1000 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol; 173s + ^ 173s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 173s - count 173s -------- 173s - 901 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 173s + ^ 173s SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 173s - count 173s -------- 173s - 245 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 173s + ^ 173s SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 173s - count 173s -------- 173s - 901 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 173s + ^ 173s SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 173s - count 173s -------- 173s - 245 173s -(1 row) 173s - 173s -SELECT count(*) FROM pgmol WHERE m @> mol_from_smarts('c1ccccc1'); 173s - count 173s -------- 173s - 901 173s -(1 row) 173s - 173s -SELECT count(*) FROM pgmol WHERE m @> mol_from_smarts('c1cccnc1'); 173s - count 173s -------- 173s - 245 173s -(1 row) 173s - 173s -SELECT count(*) FROM pgmol WHERE m @> mol_from_smarts('c1ccc[n,c]c1'); 173s - count 173s -------- 173s - 939 173s -(1 row) 173s - 173s -SELECT count(*) FROM pgmol WHERE mol_from_smarts('c1ccccc1') <@ m; 173s - count 173s -------- 173s - 901 173s -(1 row) 173s - 173s -SELECT count(*) FROM pgmol WHERE mol_from_smarts('c1ccc[n,c]c1') <@ m; 173s - count 173s -------- 173s - 939 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 173s + ^ 173s +SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1ccccc1'); 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cc... 173s + ^ 173s +SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cccnc1'); 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cc... 173s + ^ 173s +SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1ccc[n,c]c1'); 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> qmol_from_smarts('c1cc... 173s + ^ 173s +SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccccc1') <@ m; 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccccc1'... 173s + ^ 173s +SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccc[n,c]c1') <@ m; 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE qmol_from_smarts('c1ccc[n,c... 173s + ^ 173s SELECT id, rdkit_fp(m) AS f, maccs_fp(m) as maccsf INTO pgbfp FROM pgmol; 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: ...kit_fp(m) AS f, maccs_fp(m) as maccsf INTO pgbfp FROM pgmol; 173s + ^ 173s CREATE UNIQUE INDEX bfp_ididx ON pgbfp (id); 173s +ERROR: relation "pgbfp" does not exist 173s SELECT id, morgan_fp(m,1) AS f INTO pgsfp FROM pgmol; 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT id, morgan_fp(m,1) AS f INTO pgsfp FROM pgmol; 173s + ^ 173s CREATE UNIQUE INDEX sfp_ididx ON pgsfp (id); 173s +ERROR: relation "pgsfp" does not exist 173s SELECT id, torsion_fp(m) AS f INTO pgtorsfp FROM pgmol; 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT id, torsion_fp(m) AS f INTO pgtorsfp FROM pgmol; 173s + ^ 173s SELECT id, atompair_fp(m) AS f INTO pgpairfp FROM pgmol; 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT id, atompair_fp(m) AS f INTO pgpairfp FROM pgmol; 173s + ^ 173s set rdkit.tanimoto_threshold=0.5; 173s set rdkit.dice_threshold=0.5; 173s SELECT 173s @@ -188,10 +167,9 @@ 173s (SELECT * FROM pgbfp ORDER BY id) AS t 173s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) % f 173s LIMIT 10; 173s - id | tanimoto_sml 173s -----+-------------- 173s -(0 rows) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 5: (SELECT * FROM pgbfp ORDER BY id) AS t 173s + ^ 173s SELECT 173s id, 173s dice_sml(rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol), f) 173s @@ -199,10 +177,9 @@ 173s (SELECT * FROM pgbfp ORDER BY id) AS t 173s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) % f 173s LIMIT 10; 173s - id | dice_sml 173s -----+---------- 173s -(0 rows) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 5: (SELECT * FROM pgbfp ORDER BY id) AS t 173s + ^ 173s SELECT 173s id, 173s tanimoto_sml(rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol), f) 173s @@ -210,20 +187,9 @@ 173s (SELECT * FROM pgbfp ORDER BY id) AS t 173s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) # f 173s LIMIT 10; 173s - id | tanimoto_sml 173s ---------+--------------------- 173s - 66722 | 0.3601036269430052 173s - 498250 | 0.3682983682983683 173s - 576770 | 0.35368421052631577 173s - 644427 | 0.3370165745856354 173s - 645921 | 0.36594202898550726 173s - 690546 | 0.402 173s - 698576 | 0.4226579520697168 173s - 714484 | 0.3830734966592428 173s - 771595 | 0.34393638170974156 173s - 788060 | 0.33386581469648563 173s -(10 rows) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 5: (SELECT * FROM pgbfp ORDER BY id) AS t 173s + ^ 173s SELECT 173s id, 173s dice_sml(rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol), f), 173s @@ -232,20 +198,9 @@ 173s (SELECT * FROM pgbfp ORDER BY id) AS t 173s WHERE rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol) # f 173s LIMIT 10; 173s - id | dice_sml | size 173s ---------+--------------------+------ 173s - 66722 | 0.5295238095238095 | 1024 173s - 498250 | 0.5383304940374787 | 1024 173s - 576770 | 0.5225505443234837 | 1024 173s - 644427 | 0.5041322314049587 | 1024 173s - 645921 | 0.5358090185676393 | 1024 173s - 690546 | 0.5734664764621968 | 1024 173s - 698576 | 0.5941807044410413 | 1024 173s - 714484 | 0.5539452495974235 | 1024 173s - 771595 | 0.5118343195266272 | 1024 173s - 788060 | 0.5005988023952096 | 1024 173s -(10 rows) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 6: (SELECT * FROM pgbfp ORDER BY id) AS t 173s + ^ 173s set rdkit.tanimoto_threshold=0.4; 173s SELECT 173s id, 173s @@ -254,11 +209,9 @@ 173s (SELECT * FROM pgsfp ORDER BY id) AS t 173s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)))'::mol, 1) % f 173s LIMIT 10; 173s - id | tanimoto_sml 173s ----------+-------------------- 173s - 3761688 | 0.4418604651162791 173s -(1 row) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 173s + ^ 173s SELECT 173s id, 173s dice_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)))'::mol, 1), f) 173s @@ -266,11 +219,9 @@ 173s (SELECT * FROM pgsfp ORDER BY id) AS t 173s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)))'::mol, 1) % f 173s LIMIT 10; 173s - id | dice_sml 173s ----------+-------------------- 173s - 3761688 | 0.6129032258064516 173s -(1 row) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 173s + ^ 173s SELECT 173s id, 173s tanimoto_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f) 173s @@ -278,15 +229,9 @@ 173s (SELECT * FROM pgsfp ORDER BY id) AS t 173s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1) # f 173s LIMIT 10; 173s - id | tanimoto_sml 173s -----------+--------------------- 173s - 902176 | 0.34782608695652173 173s - 2952787 | 0.36585365853658536 173s - 5281628 | 0.34615384615384615 173s - 10560368 | 0.4358974358974359 173s - 16196768 | 0.375 173s -(5 rows) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 173s + ^ 173s SELECT 173s id, 173s dice_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f) 173s @@ -294,93 +239,67 @@ 173s (SELECT * FROM pgsfp ORDER BY id) AS t 173s WHERE morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1) # f 173s LIMIT 10; 173s - id | dice_sml 173s -----------+-------------------- 173s - 902176 | 0.5161290322580645 173s - 2952787 | 0.5357142857142857 173s - 5281628 | 0.5142857142857142 173s - 10560368 | 0.6071428571428571 173s - 16196768 | 0.5454545454545454 173s -(5 rows) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 5: (SELECT * FROM pgsfp ORDER BY id) AS t 173s + ^ 173s 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; 173s - sml 173s --------------------- 173s - 0.8846153846153846 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...dice_sml(morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), m... 173s + ^ 173s 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; 173s - sml 173s --------------------- 173s - 0.8846153846153846 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ..._sml(featmorgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f... 173s + ^ 173s 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; 173s - sml 173s --------------------- 173s - 0.8888888888888888 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...ce_sml(morganbv_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), m... 173s + ^ 173s 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; 173s - sml 173s --------------------- 173s - 0.9032258064516129 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...ml(featmorganbv_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)'::mol, 1), f... 173s + ^ 173s select 'Cc1ccccc1'::mol@='c1ccccc1C'::mol; 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'Cc1ccccc1'::mol@='c1ccccc1C'::mol; 173s + ^ 173s select 'Cc1ccccc1'::mol@='c1ccccc1CC'::mol; 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'Cc1ccccc1'::mol@='c1ccccc1CC'::mol; 173s + ^ 173s select 'Cc1ccccc1'::mol@='c1cccnc1C'::mol; 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'Cc1ccccc1'::mol@='c1cccnc1C'::mol; 173s + ^ 173s select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCOCC1'),torsion_fp('OCC1CCOCC1')); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: function torsion_fp(unknown) does not exist 173s +LINE 1: select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCN... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCOCC1'),torsion_fp('NCC1CCOCC1')); 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: function torsion_fp(unknown) does not exist 173s +LINE 1: select subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCN... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=add(torsion_fp('CCC1CCOCC1'),torsion_fp('OCC1CCOCC1')); 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: function torsion_fp(unknown) does not exist 173s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=add(torsion_fp('CCC1CCOCC1'),torsion_fp('NCC1CCOCC1')); 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: function torsion_fp(unknown) does not exist 173s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')); 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: function torsion_fp(unknown) does not exist 173s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1'))=subtract(torsion_fp('CCC1CCOCC1'),torsion_fp('OCC1CCOCC1')); 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: function torsion_fp(unknown) does not exist 173s +LINE 1: select add(torsion_fp('CCC1CCNCC1'),torsion_fp('OCC1CCNCC1')... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s select is_valid_ctab('chiral1.mol 173s ChemDraw04200416412D 173s 173s @@ -395,17 +314,15 @@ 173s 1 4 1 1 173s 1 5 1 0 173s M END'); 173s - is_valid_ctab 173s ---------------- 173s - t 173s -(1 row) 173s - 173s +ERROR: function is_valid_ctab(unknown) does not exist 173s +LINE 1: select is_valid_ctab('chiral1.mol 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s select is_valid_ctab('invalid'); 173s - is_valid_ctab 173s ---------------- 173s - f 173s -(1 row) 173s - 173s +ERROR: function is_valid_ctab(unknown) does not exist 173s +LINE 1: select is_valid_ctab('invalid'); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s select mol_from_ctab('chiral1.mol 173s ChemDraw04200416412D 173s 173s @@ -420,45 +337,22 @@ 173s 1 4 1 1 173s 1 5 1 0 173s M END'); 173s - mol_from_ctab 173s ----------------- 173s - C[C@](F)(Cl)Br 173s -(1 row) 173s - 173s +ERROR: function mol_from_ctab(unknown) does not exist 173s +LINE 1: select mol_from_ctab('chiral1.mol 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s -- mol_to_ctab() - suppress auto-generation of depiction. 173s select mol_to_ctab(mol('CCC'), false); 173s - mol_to_ctab 173s ------------------------------------------------------------------------ 173s - + 173s - RDKit 2D + 173s - + 173s - 3 2 0 0 0 0 0 0 0 0999 V2000 + 173s - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - 1 2 1 0 + 173s - 2 3 1 0 + 173s - M END + 173s - 173s -(1 row) 173s - 173s +ERROR: function mol(unknown) does not exist 173s +LINE 1: select mol_to_ctab(mol('CCC'), false); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s -- mol_to_ctab() - with auto-generated depiction. 173s select mol_to_ctab(mol('CCC')); 173s - mol_to_ctab 173s ------------------------------------------------------------------------ 173s - + 173s - RDKit 2D + 173s - + 173s - 3 2 0 0 0 0 0 0 0 0999 V2000 + 173s - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - 1 2 1 0 + 173s - 2 3 1 0 + 173s - M END + 173s - 173s -(1 row) 173s - 173s +ERROR: function mol(unknown) does not exist 173s +LINE 1: select mol_to_ctab(mol('CCC')); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s -- mol_to_ctab() - should preserve existing/input depiction. Note the 173s -- extra 'true' parameter to 'mol_from_ctab()' that forces the cartridge 173s -- to preserve the input conformer. Otherwise the conformer will be lost. 173s @@ -476,164 +370,348 @@ 173s 1 4 1 1 173s 1 5 1 0 173s M END', true)); 173s - mol_to_ctab 173s ------------------------------------------------------------------------ 173s - + 173s - RDKit 2D + 173s - + 173s - 5 4 0 0 0 0 0 0 0 0999 V2000 + 173s - -0.0141 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - 0.8109 0.0553 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - -0.4266 0.7697 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - -0.0141 -0.7697 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - -0.8109 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - 1 2 1 0 + 173s - 1 3 1 0 + 173s - 1 4 1 0 + 173s - 1 5 1 6 + 173s - M END + 173s - 173s -(1 row) 173s - 173s +ERROR: function mol_from_ctab(unknown, boolean) does not exist 173s +LINE 1: select mol_to_ctab(mol_from_ctab('chiral1.mol 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +-- mol_to_ctab() - force v3000. 173s +select mol_to_ctab(mol('CCC'), false, true); 173s +ERROR: function mol(unknown) does not exist 173s +LINE 1: select mol_to_ctab(mol('CCC'), false, true); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +select mol_to_v3kctab(mol('CCC'), false); 173s +ERROR: function mol(unknown) does not exist 173s +LINE 1: select mol_to_v3kctab(mol('CCC'), false); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s select all_values_lt(torsion_fp('c1ccccc1C'::mol),2); 173s - all_values_lt 173s ---------------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select all_values_lt(torsion_fp('c1ccccc1C'::mol),2); 173s + ^ 173s select all_values_lt(torsion_fp('c1ccccc1C'::mol),3); 173s - all_values_lt 173s ---------------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select all_values_lt(torsion_fp('c1ccccc1C'::mol),3); 173s + ^ 173s select all_values_gt(torsion_fp('c1ccccc1C'::mol),1); 173s - all_values_gt 173s ---------------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select all_values_gt(torsion_fp('c1ccccc1C'::mol),1); 173s + ^ 173s select all_values_gt(torsion_fp('c1ccccc1C'::mol),2); 173s - all_values_gt 173s ---------------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select all_values_gt(torsion_fp('c1ccccc1C'::mol),2); 173s + ^ 173s select is_valid_mol_pkl('foo'::bytea); 173s - is_valid_mol_pkl 173s ------------------- 173s - f 173s -(1 row) 173s - 173s +ERROR: function is_valid_mol_pkl(bytea) does not exist 173s +LINE 1: select is_valid_mol_pkl('foo'::bytea); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s select is_valid_mol_pkl(mol_to_pkl('c1ccccc1'::mol)); 173s - is_valid_mol_pkl 173s ------------------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select is_valid_mol_pkl(mol_to_pkl('c1ccccc1'::mol)); 173s + ^ 173s select mol_from_pkl(mol_to_pkl('c1ccccc1'::mol)); 173s - mol_from_pkl 173s --------------- 173s - c1ccccc1 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select mol_from_pkl(mol_to_pkl('c1ccccc1'::mol)); 173s + ^ 173s select tanimoto_sml(morganbv_fp('c1ccccn1'::mol),morganbv_fp('c1ccccc1'::mol)); 173s - tanimoto_sml 173s --------------------- 173s - 0.3333333333333333 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select tanimoto_sml(morganbv_fp('c1ccccn1'::mol),morganbv_fp... 173s + ^ 173s select tanimoto_sml(bfp_from_binary_text(bfp_to_binary_text(morganbv_fp('c1ccccn1'::mol))), 173s bfp_from_binary_text(bfp_to_binary_text(morganbv_fp('c1ccccc1'::mol)))); 173s - tanimoto_sml 173s --------------------- 173s - 0.3333333333333333 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...nary_text(bfp_to_binary_text(morganbv_fp('c1ccccn1'::mol))), 173s + ^ 173s -- GitHub issue 9 173s 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; 173s - mol 173s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 173s - 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 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...1C98C42C24C89C1CC8C4C1C%122C27C4%11C76C65C3CC6C7C4C12'::mol; 173s + ^ 173s -- chiral matching 173s +set rdkit.do_chiral_sss=false; 173s select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 173s - match 173s -------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 173s + ^ 173s select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 173s - match 173s -------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 173s + ^ 173s select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 173s - match 173s -------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 173s + ^ 173s set rdkit.do_chiral_sss=true; 173s select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 173s - match 173s -------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@H](F)Cl'::mol@>'CC(F)Cl'::mol as match; 173s + ^ 173s select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 173s - match 173s -------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@H](F)Cl'::mol as match; 173s + ^ 173s select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 173s - match 173s -------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@H](F)Cl'::mol@>'C[C@@H](F)Cl'::mol as match; 173s + ^ 173s +set rdkit.do_chiral_sss=false; 173s +-- github #2790 173s set rdkit.do_chiral_sss=false; 173s +select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 173s + ^ 173s +select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 173s + ^ 173s +select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 173s + ^ 173s +select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 173s + ^ 173s +select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 173s + ^ 173s +select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 173s + ^ 173s +set rdkit.do_chiral_sss=true; 173s +select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@H](F)Cl'::mol; 173s + ^ 173s +select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@H](F)Cl'::mol@='C[C@@H](F)Cl'::mol; 173s + ^ 173s +select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@H](F)Cl'::mol@='CC(F)Cl'::mol; 173s + ^ 173s +select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'CC(F)Cl'::mol@='C[C@@H](F)Cl'::mol; 173s + ^ 173s +select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'CC(F)Cl'::mol@='C[C@H](F)Cl'::mol; 173s + ^ 173s +select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'CC(F)Cl'::mol@='CC(F)Cl'::mol; 173s + ^ 173s +set rdkit.do_chiral_sss=false; 173s +-- Enhanced stereo 173s +set rdkit.do_chiral_sss=false; 173s +set rdkit.do_enhanced_stereo_sss=false; /* has no effect when do_chiral_sss is false */ 173s +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; 173s +ERROR: type "mol" does not exist 173s +LINE 2: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 173s + ^ 173s +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; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 173s + ^ 173s +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; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 173s + ^ 173s +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; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 173s + ^ 173s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 173s + ^ 173s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 173s + ^ 173s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 173s + ^ 173s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 173s + ^ 173s +set rdkit.do_enhanced_stereo_sss=true; /* has no effect when do_chiral_sss is false */ 173s +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; 173s +ERROR: type "mol" does not exist 173s +LINE 2: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 173s + ^ 173s +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; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 173s + ^ 173s +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; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 173s + ^ 173s +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; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 173s + ^ 173s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 173s + ^ 173s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 173s + ^ 173s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 173s + ^ 173s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 173s + ^ 173s +set rdkit.do_chiral_sss=true; 173s +set rdkit.do_enhanced_stereo_sss=false; 173s +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; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 173s + ^ 173s +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; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 173s + ^ 173s +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; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 173s + ^ 173s +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; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 173s + ^ 173s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 173s + ^ 173s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 173s + ^ 173s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 173s + ^ 173s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 173s + ^ 173s +set rdkit.do_enhanced_stereo_sss=true; /* now we expect to see an effect */ 173s +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; 173s +ERROR: type "mol" does not exist 173s +LINE 2: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 173s + ^ 173s +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; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 173s + ^ 173s +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; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@H](O)[C@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 173s + ^ 173s +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; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@H](O)[C@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@... 173s + ^ 173s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@@H](O)[C... 173s + ^ 173s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C@@H](C)F'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@@H](O)[C... 173s + ^ 173s +select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol@>'C[C@H](O)[C@... 173s + ^ 173s +select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@H](C)F'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol@>'C[C@H](O)[C@... 173s + ^ 173s +set rdkit.do_chiral_sss=false; 173s +set rdkit.do_enhanced_stereo_sss=false; 173s +-- forcing chiral queries 173s +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); 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol,'C[C@@... 173s + ^ 173s +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); 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol,'C[C@@... 173s + ^ 173s +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); 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |&1:1,3,r|'::mol,'C[C@@... 173s + ^ 173s +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); 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...bstruct_chiral('C[C@@H](O)[C@@H](C)F |o1:1,3,r|'::mol,'C[C@@... 173s + ^ 173s -- substructure counts 173s select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol); 173s - substruct_count 173s ------------------ 173s - 1 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol); 173s + ^ 173s select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol,false); 173s - substruct_count 173s ------------------ 173s - 2 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select substruct_count('c1ccncc1'::mol,'c1ccncc1'::mol,false... 173s + ^ 173s +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); 173s +ERROR: type "mol" does not exist 173s +LINE 1: ..._count('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccc... 173s + ^ 173s +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); 173s +ERROR: type "mol" does not exist 173s +LINE 1: ..._count('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccc... 173s + ^ 173s +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); 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccc... 173s + ^ 173s +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); 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccc... 173s + ^ 173s +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); 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |&1:7,9,r|'::mol,'c1ccc... 173s + ^ 173s +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); 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...chiral('c1ccccc1C[C@@H](O)[C@@H](C)F |o1:7,9,r|'::mol,'c1ccc... 173s + ^ 173s -- special queries 173s select 'c1ccc[nH]1'::mol@>mol_from_smiles('c1cccn1[H]') as match; 173s - match 173s -------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'c1ccc[nH]1'::mol@>mol_from_smiles('c1cccn1[H]') as m... 173s + ^ 173s select 'c1cccn1C'::mol@>mol_from_smiles('c1cccn1[H]') as match; 173s - match 173s -------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'c1cccn1C'::mol@>mol_from_smiles('c1cccn1[H]') as mat... 173s + ^ 173s select 'c1ccc[nH]1'::mol@>qmol_from_smiles('c1cccn1[H]') as match; 173s - match 173s -------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'c1ccc[nH]1'::mol@>qmol_from_smiles('c1cccn1[H]') as ... 173s + ^ 173s select 'c1cccn1C'::mol@>qmol_from_smiles('c1cccn1[H]') as match; 173s - match 173s -------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'c1cccn1C'::mol@>qmol_from_smiles('c1cccn1[H]') as ma... 173s + ^ 173s select 'c1ccc[nH]1'::mol@>mol_from_ctab('query 173s Mrv0541 04021509592D 173s 173s @@ -651,11 +729,9 @@ 173s 3 4 1 0 0 0 0 173s 1 6 1 0 0 0 0 173s M END') as match; 173s - match 173s -------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'c1ccc[nH]1'::mol@>mol_from_ctab('query 173s + ^ 173s select 'c1cccn1C'::mol@>mol_from_ctab('query 173s Mrv0541 04021509592D 173s 173s @@ -673,11 +749,9 @@ 173s 3 4 1 0 0 0 0 173s 1 6 1 0 0 0 0 173s M END') as match; 173s - match 173s -------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'c1cccn1C'::mol@>mol_from_ctab('query 173s + ^ 173s select 'c1ccc[nH]1'::mol@>qmol_from_ctab('query 173s Mrv0541 04021509592D 173s 173s @@ -695,11 +769,9 @@ 173s 3 4 1 0 0 0 0 173s 1 6 1 0 0 0 0 173s M END') as match; 173s - match 173s -------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'c1ccc[nH]1'::mol@>qmol_from_ctab('query 173s + ^ 173s select 'c1cccn1C'::mol@>qmol_from_ctab('query 173s Mrv0541 04021509592D 173s 173s @@ -717,162 +789,358 @@ 173s 3 4 1 0 0 0 0 173s 1 6 1 0 0 0 0 173s M END') as match; 173s - match 173s -------- 173s - f 173s -(1 row) 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'c1cccn1C'::mol@>qmol_from_ctab('query 173s + ^ 173s +-- github #4787: 173s +select mol_to_smarts(qmol_from_ctab('query 173s + Mrv0541 04021509592D 173s + 173s + 6 6 0 0 0 0 999 V2000 173s + -0.2652 0.7248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 173s + -0.9796 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 173s + -0.9796 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 173s + 0.4493 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 173s + 0.4493 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 173s + -0.2652 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 173s + 1 2 1 0 0 0 0 173s + 2 3 2 0 0 0 0 173s + 4 5 2 0 0 0 0 173s + 1 5 1 0 0 0 0 173s + 3 4 1 0 0 0 0 173s + 1 6 1 0 0 0 0 173s +M END')); 173s +ERROR: function qmol_from_ctab(unknown) does not exist 173s +LINE 1: select mol_to_smarts(qmol_from_ctab('query 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +select mol_to_smarts(qmol_from_ctab('query 173s + Mrv0541 04021509592D 173s 173s + 6 6 0 0 0 0 999 V2000 173s + -0.2652 0.7248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 173s + -0.9796 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 173s + -0.9796 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 173s + 0.4493 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 173s + 0.4493 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 173s + -0.2652 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 173s + 1 2 4 0 0 0 0 173s + 2 3 4 0 0 0 0 173s + 4 5 4 0 0 0 0 173s + 1 5 4 0 0 0 0 173s + 3 4 4 0 0 0 0 173s + 1 6 1 0 0 0 0 173s +M END')); 173s +ERROR: function qmol_from_ctab(unknown) does not exist 173s +LINE 1: select mol_to_smarts(qmol_from_ctab('query 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +select mol_to_smarts(qmol_from_ctab('Boronate acid/ester(aryl) 173s + SciTegic12012112112D 173s + 173s + 5 4 0 0 0 0 999 V2000 173s + 1.7243 -2.7324 0.0000 A 0 0 173s + 2.7559 -2.1456 0.0000 C 0 0 173s + 3.7808 -2.7324 0.0000 B 0 0 173s + 4.8057 -2.1456 0.0000 O 0 0 173s + 3.7808 -3.9190 0.0000 O 0 0 173s + 1 2 4 0 0 1 0 173s + 2 3 1 0 173s + 3 4 1 0 173s + 3 5 1 0 173s +M END')); 173s +ERROR: function qmol_from_ctab(unknown) does not exist 173s +LINE 1: select mol_to_smarts(qmol_from_ctab('Boronate acid/ester(ary... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +select mol_to_smarts(qmol_from_smiles('c:c')); 173s +ERROR: function qmol_from_smiles(unknown) does not exist 173s +LINE 1: select mol_to_smarts(qmol_from_smiles('c:c')); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +select mol_to_smarts(qmol_from_smiles('C1=CC=CC=C1')); 173s +ERROR: function qmol_from_smiles(unknown) does not exist 173s +LINE 1: select mol_to_smarts(qmol_from_smiles('C1=CC=CC=C1')); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s -- mol_adjust_query_properties 173s select 'C1CC1OC'::mol @> 'C1CC1O*'::mol; 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1CC1OC'::mol @> 'C1CC1O*'::mol; 173s + ^ 173s select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O... 173s + ^ 173s select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol,'{"makeDummiesQueries":false}'); 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O... 173s + ^ 173s select 'CC1CC1OC'::mol @> 'C1CC1O*'::mol; 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'CC1CC1OC'::mol @> 'C1CC1O*'::mol; 173s + ^ 173s select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol); 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1... 173s + ^ 173s select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1O*'::mol,'{"adjustDegree":false}'); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'CC1CC1OC'::mol @> mol_adjust_query_properties('C1CC1... 173s + ^ 173s select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1CC1CO*'::mol); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1... 173s + ^ 173s select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1CC1CO*'::mol,'{"adjustDegreeFlags":"IGNOREDUMMIES"}'); 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1CC1C(C)OC'::mol @> mol_adjust_query_properties('C1... 173s + ^ 173s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 173s + ^ 173s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORENONE"}'); 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 173s + ^ 173s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNOREALL"}'); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 173s + ^ 173s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORECHAINS"}'); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 173s + ^ 173s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS"}'); 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 173s + ^ 173s select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS|IGNORECHAINS"}'); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1CC1CCCC'::mol @> mol_adjust_query_properties('C1CC... 173s + ^ 173s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol); 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 173s + ^ 173s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORENONE"}'); 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 173s + ^ 173s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNOREALL"}'); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 173s + ^ 173s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORECHAINS"}'); 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 173s + ^ 173s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS"}'); 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 173s + ^ 173s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"IGNORERINGS|IGNORECHAINS"}'); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 173s + ^ 173s select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegreeFlags":"bogus"}'); 173s -ERROR: bad which string provided 'BOGUS' 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1C(C)C1CCCC'::mol @> mol_adjust_query_properties('C... 173s + ^ 173s select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol); 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties... 173s + ^ 173s select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegree":false}'); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties... 173s + ^ 173s select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties('C1CC1CC'::mol,'{"adjustDegree":false,"adjustHeavyDegree":true}'); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'C1C([2H])C1CCCC'::mol @> mol_adjust_query_properties... 173s + ^ 173s +select mol_to_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::mol)); 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...to_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::mol)); 173s + ^ 173s +select mol_to_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::qmol)); 173s +ERROR: type "qmol" does not exist 173s +LINE 1: ...o_smarts(mol_adjust_query_properties('*c1ncc(*)cc1'::qmol)); 173s + ^ 173s -- CXSmiles 173s -SELECT mol_to_smiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:4,5|')); 173s - mol_to_smiles 173s ------------------------------- 173s - C[C@H](F)[C@H](C)[C@@H](C)Br 173s -(1 row) 173s - 173s -SELECT mol_to_cxsmiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:4,5|')); 173s - mol_to_cxsmiles 173s -------------------------------------------- 173s - C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:4,5| 173s -(1 row) 173s - 173s +SELECT mol_to_smiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 173s +ERROR: function mol_from_smiles(unknown) does not exist 173s +LINE 1: SELECT mol_to_smiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +SELECT mol_to_cxsmiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 173s +ERROR: function mol_from_smiles(unknown) does not exist 173s +LINE 1: SELECT mol_to_cxsmiles(mol_from_smiles('C[C@H](F)[C@H](C)[C@... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +SELECT mol_to_cxsmarts(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 173s +ERROR: function mol_from_smiles(unknown) does not exist 173s +LINE 1: SELECT mol_to_cxsmarts(mol_from_smiles('C[C@H](F)[C@H](C)[C@... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +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|')); 173s +ERROR: function qmol_from_smarts(unknown) does not exist 173s +LINE 1: SELECT mol_to_cxsmarts(qmol_from_smarts('C[C@H]([F,Cl,Br])[C... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +-- CXSmiles from mol_out 173s +SELECT mol_out(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br |a:1,o1:3,5|')); 173s +ERROR: function mol_from_smiles(unknown) does not exist 173s +LINE 1: SELECT mol_out(mol_from_smiles('C[C@H](F)[C@H](C)[C@@H](C)Br... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +-- github #3688: bad input to qmol_from_ctab() crashes db 173s +select qmol_from_ctab('a'::cstring,false); 173s +ERROR: function qmol_from_ctab(cstring, boolean) does not exist 173s +LINE 1: select qmol_from_ctab('a'::cstring,false); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +-- github #3689: bad input to qmol_from_smiles() crashes db 173s +select qmol_from_smiles('a'::cstring); 173s +ERROR: function qmol_from_smiles(cstring) does not exist 173s +LINE 1: select qmol_from_smiles('a'::cstring); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +select qmol_from_smiles('C1C'::cstring); 173s +ERROR: function qmol_from_smiles(cstring) does not exist 173s +LINE 1: select qmol_from_smiles('C1C'::cstring); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +-- casting from mol to qmol 173s +select mol_from_smiles('C=C')::qmol; 173s +ERROR: type "qmol" does not exist 173s +LINE 1: select mol_from_smiles('C=C')::qmol; 173s + ^ 173s +-- github #5095: cannot restore molecule 173s +select mol_in('c1cccc'::cstring); 173s +ERROR: function mol_in(cstring) does not exist 173s +LINE 1: select mol_in('c1cccc'::cstring); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +select mol_in('c1cccc1'::cstring); 173s +ERROR: function mol_in(cstring) does not exist 173s +LINE 1: select mol_in('c1cccc1'::cstring); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +select mol_in('c1co(C)cc1'::cstring); 173s +ERROR: function mol_in(cstring) does not exist 173s +LINE 1: select mol_in('c1co(C)cc1'::cstring); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +select mol_in('c1cccc'::cstring); 173s +ERROR: function mol_in(cstring) does not exist 173s +LINE 1: select mol_in('c1cccc'::cstring); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +select mol_in('CN(=O)=O'::cstring); 173s +ERROR: function mol_in(cstring) does not exist 173s +LINE 1: select mol_in('CN(=O)=O'::cstring); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +select 'CN(=O)=O'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'CN(=O)=O'::mol; 173s + ^ 173s +select 'c1cccc1'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'c1cccc1'::mol; 173s + ^ 173s +select 'c1co(C)cc1'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'c1co(C)cc1'::mol; 173s + ^ 173s +select mol_in('c1cccc1'::cstring) @> '[r5]'::qmol; 173s +ERROR: function mol_in(cstring) does not exist 173s +LINE 1: select mol_in('c1cccc1'::cstring) @> '[r5]'::qmol; 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +select 'c1cccc1'::mol @> '[r5]'::qmol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'c1cccc1'::mol @> '[r5]'::qmol; 173s + ^ 173s +select mol_in('Cc1ccc2c(c1)-n1-c(=O)c=cc(=O)-n-2-c2cc(C)ccc2-1'); 173s +ERROR: function mol_in(unknown) does not exist 173s +LINE 1: select mol_in('Cc1ccc2c(c1)-n1-c(=O)c=cc(=O)-n-2-c2cc(C)ccc2... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +select 'c1cccc1'::text::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'c1cccc1'::text::mol; 173s + ^ 173s +select 'c1cccc1'::varchar::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'c1cccc1'::varchar::mol; 173s + ^ 173s +select mol_from_smiles('CCN(=O)=O') @> 'CN(=O)=O'; 173s +ERROR: function mol_from_smiles(unknown) does not exist 173s +LINE 1: select mol_from_smiles('CCN(=O)=O') @> 'CN(=O)=O'; 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +-- github #6002: molcmp failure 173s +select mol_cmp(mol_from_ctab(' 173s + Mrv2211 02092314292D 173s + 173s + 5 4 0 0 0 0 999 V2000 173s + 0.0000 3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 173s + 0.7145 4.0145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 173s + 1.4290 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 173s + 1.1270 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 173s + 0.3020 4.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 173s + 1 2 6 0 0 0 0 173s + 2 3 2 0 0 0 0 173s + 2 4 2 0 0 0 0 173s + 2 5 6 0 0 0 0 173s +M END'),mol_from_ctab(' 173s + Mrv2211 02092314292D 173s + 173s + 5 4 0 0 0 0 999 V2000 173s + 0.0000 3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 173s + 0.7145 4.0145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 173s + 1.4290 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 173s + 1.1270 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 173s + 0.3020 4.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 173s + 1 2 6 0 0 0 0 173s + 2 3 2 0 0 0 0 173s + 2 4 2 0 0 0 0 173s + 2 5 6 0 0 0 0 173s +M END')); 173s +ERROR: function mol_from_ctab(unknown) does not exist 173s +LINE 1: select mol_cmp(mol_from_ctab(' 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s +-- mol properties being properly serialized 173s +select 'COC1=NNC=C1 |LN:1:1.3|'::mol; 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'COC1=NNC=C1 |LN:1:1.3|'::mol; 173s + ^ 173s +-- bond properties all preserved 173s +select mol_to_v3kctab(mol_from_ctab(' 173s + Mrv2211 09062306242D 173s + 173s + 0 0 0 0 0 999 V3000 173s +M V30 BEGIN CTAB 173s +M V30 COUNTS 5 3 0 0 0 173s +M V30 BEGIN ATOM 173s +M V30 1 C -7.7917 4.0833 0 0 173s +M V30 2 C -6.458 4.8533 0 0 173s +M V30 3 C -5.1243 4.0833 0 0 173s +M V30 4 * -6.458 4.34 0 0 173s +M V30 5 C -5.303 6.3405 0 0 173s +M V30 END ATOM 173s +M V30 BEGIN BOND 173s +M V30 1 1 1 2 173s +M V30 2 2 2 3 173s +M V30 3 1 4 5 ENDPTS=(3 1 2 3) ATTACH=ANY 173s +M V30 END BOND 173s +M V30 END CTAB 173s +M END')); 173s +ERROR: function mol_from_ctab(unknown) does not exist 173s +LINE 1: select mol_to_v3kctab(mol_from_ctab(' 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s diff -U3 /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/props.out /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/props.out 173s --- /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/props.out 2023-12-05 19:34:32.000000000 +0000 173s +++ /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/props.out 2024-11-14 03:50:59.154903335 +0000 173s @@ -1,341 +1,228 @@ 173s SET extra_float_digits=0; 173s SELECT mol_amw('c1ccccc1'::mol) mol_amw; 173s - mol_amw 173s ---------- 173s - 78.114 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_amw('c1ccccc1'::mol) mol_amw; 173s + ^ 173s SELECT mol_exactmw('c1ccccc1'::mol) mol_exactmw; 173s - mol_exactmw 173s -------------- 173s - 78.047 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_exactmw('c1ccccc1'::mol) mol_exactmw; 173s + ^ 173s SELECT mol_logp('c1ccccc1'::mol) mol_logp; 173s - mol_logp 173s ----------- 173s - 1.6866 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_logp('c1ccccc1'::mol) mol_logp; 173s + ^ 173s SELECT mol_hba('c1ccccc1'::mol) mol_hba; 173s - mol_hba 173s ---------- 173s - 0 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_hba('c1ccccc1'::mol) mol_hba; 173s + ^ 173s SELECT mol_hbd('c1ccccc1'::mol) mol_hbd; 173s - mol_hbd 173s ---------- 173s - 0 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_hbd('c1ccccc1'::mol) mol_hbd; 173s + ^ 173s SELECT mol_hba('c1ccncc1'::mol) mol_hba; 173s - mol_hba 173s ---------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_hba('c1ccncc1'::mol) mol_hba; 173s + ^ 173s SELECT mol_hbd('c1ccncc1'::mol) mol_hbd; 173s - mol_hbd 173s ---------- 173s - 0 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_hbd('c1ccncc1'::mol) mol_hbd; 173s + ^ 173s SELECT mol_hbd('c1ccncc1O'::mol) mol_hbd; 173s - mol_hbd 173s ---------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_hbd('c1ccncc1O'::mol) mol_hbd; 173s + ^ 173s SELECT mol_hba('c1ccncc1O'::mol) mol_hba; 173s - mol_hba 173s ---------- 173s - 2 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_hba('c1ccncc1O'::mol) mol_hba; 173s + ^ 173s SELECT mol_logp('c1ccncc1O'::mol) mol_logp; 173s - mol_logp 173s ----------- 173s - 0.7872 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_logp('c1ccncc1O'::mol) mol_logp; 173s + ^ 173s SELECT mol_chi0n('c1ccccc1O'::mol) v; 173s - v 173s ---------- 173s - 3.83396 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_chi0n('c1ccccc1O'::mol) v; 173s + ^ 173s SELECT mol_chi1n('c1ccccc1O'::mol) v; 173s - v 173s ---------- 173s - 2.13429 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_chi1n('c1ccccc1O'::mol) v; 173s + ^ 173s SELECT mol_chi2n('c1ccccc1O'::mol) v; 173s - v 173s ---------- 173s - 1.33555 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_chi2n('c1ccccc1O'::mol) v; 173s + ^ 173s SELECT mol_chi3n('c1ccccc1O'::mol) v; 173s - v 173s ----------- 173s - 0.756194 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_chi3n('c1ccccc1O'::mol) v; 173s + ^ 173s SELECT mol_chi4n('c1ccccc1O'::mol) v; 173s - v 173s ----------- 173s - 0.427994 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_chi4n('c1ccccc1O'::mol) v; 173s + ^ 173s SELECT mol_chi0v('c1ccccc1O'::mol) v; 173s - v 173s ---------- 173s - 3.83396 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_chi0v('c1ccccc1O'::mol) v; 173s + ^ 173s SELECT mol_chi1v('c1ccccc1O'::mol) v; 173s - v 173s ---------- 173s - 2.13429 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_chi1v('c1ccccc1O'::mol) v; 173s + ^ 173s SELECT mol_chi2v('c1ccccc1O'::mol) v; 173s - v 173s ---------- 173s - 1.33555 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_chi2v('c1ccccc1O'::mol) v; 173s + ^ 173s SELECT mol_chi3v('c1ccccc1O'::mol) v; 173s - v 173s ----------- 173s - 0.756194 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_chi3v('c1ccccc1O'::mol) v; 173s + ^ 173s SELECT mol_chi4v('c1ccccc1O'::mol) v; 173s - v 173s ----------- 173s - 0.427994 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_chi4v('c1ccccc1O'::mol) v; 173s + ^ 173s SELECT mol_kappa1('C12CC2C3CC13'::mol) v; 173s - v 173s ---------- 173s - 2.34375 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_kappa1('C12CC2C3CC13'::mol) v; 173s + ^ 173s SELECT mol_kappa2('CC(C)C1CCC(C)CCC1'::mol) v; 173s - v 173s ---------- 173s - 4.13265 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_kappa2('CC(C)C1CCC(C)CCC1'::mol) v; 173s + ^ 173s SELECT mol_kappa3('CC(C)C1CCC(C)CCC1'::mol) v; 173s - v 173s ---------- 173s - 2.84444 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_kappa3('CC(C)C1CCC(C)CCC1'::mol) v; 173s + ^ 173s SELECT mol_numspiroatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 173s - v 173s ---- 173s - 1 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_numspiroatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 173s + ^ 173s SELECT mol_numbridgeheadatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 173s - v 173s ---- 173s - 2 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...ELECT mol_numbridgeheadatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v; 173s + ^ 173s SELECT mol_numspiroatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 173s - v 173s ---- 173s - 0 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_numspiroatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 173s + ^ 173s SELECT mol_numbridgeheadatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 173s - v 173s ---- 173s - 2 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...ECT mol_numbridgeheadatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v; 173s + ^ 173s SELECT mol_phi('CC(C)(C)C(C)C'::mol) v; 173s - v 173s ---------- 173s - 1.85185 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_phi('CC(C)(C)C(C)C'::mol) v; 173s + ^ 173s SELECT mol_hallkieralpha('CC(O)(C)C(C)C'::mol) v; 173s - v 173s -------- 173s - -0.04 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_hallkieralpha('CC(O)(C)C(C)C'::mol) v; 173s + ^ 173s SELECT mol_numamidebonds('O=C(C)NC'::mol) v; 173s - v 173s ---- 173s - 1 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_numamidebonds('O=C(C)NC'::mol) v; 173s + ^ 173s -- Mol formula tests - SQL equivalents of tests in testMolDescriptors.py. 173s select mol_formula('[2H]C([3H])O'::mol); 173s - mol_formula 173s -------------- 173s - CH4O 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select mol_formula('[2H]C([3H])O'::mol); 173s + ^ 173s -- separateIsotopes = true 173s select mol_formula('[2H]C([3H])O'::mol, true); 173s - mol_formula 173s -------------- 173s - CH2DTO 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select mol_formula('[2H]C([3H])O'::mol, true); 173s + ^ 173s -- abbreviateHIsotopes = false 173s select mol_formula('[2H]C([3H])O'::mol, true, false); 173s - mol_formula 173s --------------- 173s - CH2[2H][3H]O 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select mol_formula('[2H]C([3H])O'::mol, true, false); 173s + ^ 173s -- 173s select mol_formula('[2H][13CH2]CO'::mol); 173s - mol_formula 173s -------------- 173s - C2H6O 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select mol_formula('[2H][13CH2]CO'::mol); 173s + ^ 173s select mol_formula('[2H][13CH2]CO'::mol, true); 173s - mol_formula 173s -------------- 173s - C[13C]H5DO 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select mol_formula('[2H][13CH2]CO'::mol, true); 173s + ^ 173s select mol_formula('[2H][13CH2]CO'::mol, true, false); 173s - mol_formula 173s ---------------- 173s - C[13C]H5[2H]O 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select mol_formula('[2H][13CH2]CO'::mol, true, false); 173s + ^ 173s -- 173s SELECT mol_numrotatablebonds('CCC'::mol) mol_numrotatablebonds; 173s - mol_numrotatablebonds 173s ------------------------ 173s - 0 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_numrotatablebonds('CCC'::mol) mol_numrotatablebon... 173s + ^ 173s SELECT mol_numrotatablebonds('CCCC'::mol) mol_numrotatablebonds; 173s - mol_numrotatablebonds 173s ------------------------ 173s - 1 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_numrotatablebonds('CCCC'::mol) mol_numrotatablebo... 173s + ^ 173s -- mol_from_smiles() shouldn't be necessary, but there's an RDKit bug (#5104) 173s SELECT mol_numrotatablebonds(mol_from_smiles('c1ccccc1c1ccc(CCC)cc1')) mol_numrotatablebonds; 173s - mol_numrotatablebonds 173s ------------------------ 173s - 3 173s -(1 row) 173s - 173s +ERROR: function mol_from_smiles(unknown) does not exist 173s +LINE 1: SELECT mol_numrotatablebonds(mol_from_smiles('c1ccccc1c1ccc(... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT mol_numheavyatoms('CCC'::mol) val; 173s - val 173s ------ 173s - 3 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_numheavyatoms('CCC'::mol) val; 173s + ^ 173s SELECT mol_numatoms('CCC'::mol) val; 173s - val 173s ------ 173s - 11 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_numatoms('CCC'::mol) val; 173s + ^ 173s SELECT mol_numheteroatoms('CCC'::mol) val; 173s - val 173s ------ 173s - 0 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_numheteroatoms('CCC'::mol) val; 173s + ^ 173s SELECT mol_numheteroatoms('CCO'::mol) val; 173s - val 173s ------ 173s - 1 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_numheteroatoms('CCO'::mol) val; 173s + ^ 173s SELECT mol_tpsa('CCC'::mol) val; 173s - val 173s ------ 173s - 0 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_tpsa('CCC'::mol) val; 173s + ^ 173s SELECT mol_tpsa('CCO'::mol) val; 173s - val 173s -------- 173s - 20.23 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_tpsa('CCO'::mol) val; 173s + ^ 173s SELECT mol_labuteasa('CCC'::mol) val; 173s - val 173s ---------- 173s - 21.4691 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_labuteasa('CCC'::mol) val; 173s + ^ 173s SELECT mol_numrings('CCC'::mol) val; 173s - val 173s ------ 173s - 0 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_numrings('CCC'::mol) val; 173s + ^ 173s SELECT mol_numrings('C1CC1'::mol) val; 173s - val 173s ------ 173s - 1 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_numrings('C1CC1'::mol) val; 173s + ^ 173s SELECT mol_murckoscaffold('c1ccccc1CCC'::mol) val; 173s - val 173s ----------- 173s - c1ccccc1 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_murckoscaffold('c1ccccc1CCC'::mol) val; 173s + ^ 173s SELECT mol_murckoscaffold('CSC(C)=O'::mol) is NULL; 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT mol_murckoscaffold('CSC(C)=O'::mol) is NULL; 173s + ^ 173s SELECT substring(mol_to_svg('CCO'::mol)::text,1,120) svg; 173s - svg 173s ---------------------------------------------- 173s - + 173s - + 173s - + 173s - = 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 173s - count 173s -------- 173s - 742 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE 173s + ^ 173s SELECT count(*) FROM pgmol WHERE 173s m > 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 173s - count 173s -------- 173s - 742 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE 173s + ^ 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=on; 173s SET enable_seqscan=off; 173s SELECT * FROM pgmol WHERE 173s m = 'Clc1nccnc1NN=Cc1ccc(Br)cc1'; 173s - id | m 173s ----------+---------------------------- 173s - 2842150 | Clc1nccnc1NN=Cc1ccc(Br)cc1 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT * FROM pgmol WHERE 173s + ^ 173s SELECT count(*) FROM pgmol WHERE 173s m < 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 173s - count 173s -------- 173s - 258 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE 173s + ^ 173s SELECT count(*) FROM pgmol WHERE 173s m <= 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 173s - count 173s -------- 173s - 258 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE 173s + ^ 173s SELECT count(*) FROM pgmol WHERE 173s m = 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 173s - count 173s -------- 173s - 0 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE 173s + ^ 173s SELECT count(*) FROM pgmol WHERE 173s m >= 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 173s - count 173s -------- 173s - 742 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE 173s + ^ 173s SELECT count(*) FROM pgmol WHERE 173s m > 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'; 173s - count 173s -------- 173s - 742 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE 173s + ^ 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=on; 173s SET enable_seqscan=on; 173s DROP INDEX molidx; 173s +ERROR: index "molidx" does not exist 173s CREATE INDEX fpidx ON pgbfp (f); 173s +ERROR: relation "pgbfp" does not exist 173s SET enable_indexscan=off; 173s SET enable_bitmapscan=off; 173s SET enable_seqscan=on; 173s SELECT * FROM pgbfp WHERE 173s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 173s - id | f | maccsf 173s -----+---+-------- 173s -(0 rows) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 1: SELECT * FROM pgbfp WHERE 173s + ^ 173s SELECT count(*) FROM pgbfp WHERE 173s f < rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 173s - count 173s -------- 173s - 31 173s -(1 row) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 1: SELECT count(*) FROM pgbfp WHERE 173s + ^ 173s SELECT count(*) FROM pgbfp WHERE 173s f <= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 173s - count 173s -------- 173s - 31 173s -(1 row) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 1: SELECT count(*) FROM pgbfp WHERE 173s + ^ 173s SELECT count(*) FROM pgbfp WHERE 173s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 173s - count 173s -------- 173s - 0 173s -(1 row) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 1: SELECT count(*) FROM pgbfp WHERE 173s + ^ 173s SELECT count(*) FROM pgbfp WHERE 173s f >= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 173s - count 173s -------- 173s - 969 173s -(1 row) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 1: SELECT count(*) FROM pgbfp WHERE 173s + ^ 173s SELECT count(*) FROM pgbfp WHERE 173s f > rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 173s - count 173s -------- 173s - 969 173s -(1 row) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 1: SELECT count(*) FROM pgbfp WHERE 173s + ^ 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=on; 173s SET enable_seqscan=off; 173s SELECT * FROM pgbfp WHERE 173s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 173s - id | f | maccsf 173s -----+---+-------- 173s -(0 rows) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 1: SELECT * FROM pgbfp WHERE 173s + ^ 173s SELECT count(*) FROM pgbfp WHERE 173s f < rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 173s - count 173s -------- 173s - 31 173s -(1 row) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 1: SELECT count(*) FROM pgbfp WHERE 173s + ^ 173s SELECT count(*) FROM pgbfp WHERE 173s f <= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 173s - count 173s -------- 173s - 31 173s -(1 row) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 1: SELECT count(*) FROM pgbfp WHERE 173s + ^ 173s SELECT count(*) FROM pgbfp WHERE 173s f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 173s - count 173s -------- 173s - 0 173s -(1 row) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 1: SELECT count(*) FROM pgbfp WHERE 173s + ^ 173s SELECT count(*) FROM pgbfp WHERE 173s f >= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 173s - count 173s -------- 173s - 969 173s -(1 row) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 1: SELECT count(*) FROM pgbfp WHERE 173s + ^ 173s SELECT count(*) FROM pgbfp WHERE 173s f > rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol); 173s - count 173s -------- 173s - 969 173s -(1 row) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 1: SELECT count(*) FROM pgbfp WHERE 173s + ^ 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=on; 173s SET enable_seqscan=on; 173s DROP INDEX fpidx; 173s +ERROR: index "fpidx" does not exist 173s CREATE INDEX fpidx ON pgsfp (f); 173s +ERROR: relation "pgsfp" does not exist 173s SET enable_indexscan=off; 173s SET enable_bitmapscan=off; 173s SET enable_seqscan=on; 173s SELECT * FROM pgsfp WHERE 173s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 173s - id | f 173s -----+--- 173s -(0 rows) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 1: SELECT * FROM pgsfp WHERE 173s + ^ 173s SELECT count(*) FROM pgsfp WHERE 173s f < morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 173s - count 173s -------- 173s - 55 173s -(1 row) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 1: SELECT count(*) FROM pgsfp WHERE 173s + ^ 173s SELECT count(*) FROM pgsfp WHERE 173s f <= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 173s - count 173s -------- 173s - 55 173s -(1 row) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 1: SELECT count(*) FROM pgsfp WHERE 173s + ^ 173s SELECT count(*) FROM pgsfp WHERE 173s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 173s - count 173s -------- 173s - 0 173s -(1 row) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 1: SELECT count(*) FROM pgsfp WHERE 173s + ^ 173s SELECT count(*) FROM pgsfp WHERE 173s f >= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 173s - count 173s -------- 173s - 945 173s -(1 row) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 1: SELECT count(*) FROM pgsfp WHERE 173s + ^ 173s SELECT count(*) FROM pgsfp WHERE 173s f > morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 173s - count 173s -------- 173s - 945 173s -(1 row) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 1: SELECT count(*) FROM pgsfp WHERE 173s + ^ 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=on; 173s SET enable_seqscan=off; 173s SELECT * FROM pgsfp WHERE 173s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 173s - id | f 173s -----+--- 173s -(0 rows) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 1: SELECT * FROM pgsfp WHERE 173s + ^ 173s SELECT count(*) FROM pgsfp WHERE 173s f < morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 173s - count 173s -------- 173s - 55 173s -(1 row) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 1: SELECT count(*) FROM pgsfp WHERE 173s + ^ 173s SELECT count(*) FROM pgsfp WHERE 173s f <= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 173s - count 173s -------- 173s - 55 173s -(1 row) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 1: SELECT count(*) FROM pgsfp WHERE 173s + ^ 173s SELECT count(*) FROM pgsfp WHERE 173s f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 173s - count 173s -------- 173s - 0 173s -(1 row) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 1: SELECT count(*) FROM pgsfp WHERE 173s + ^ 173s SELECT count(*) FROM pgsfp WHERE 173s f >= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 173s - count 173s -------- 173s - 945 173s -(1 row) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 1: SELECT count(*) FROM pgsfp WHERE 173s + ^ 173s SELECT count(*) FROM pgsfp WHERE 173s f > morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1); 173s - count 173s -------- 173s - 945 173s -(1 row) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 1: SELECT count(*) FROM pgsfp WHERE 173s + ^ 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=on; 173s SET enable_seqscan=on; 173s DROP INDEX fpidx; 173s +ERROR: index "fpidx" does not exist 173s diff -U3 /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/molgist.out /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/molgist.out 173s --- /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/molgist.out 2023-12-05 19:34:32.000000000 +0000 173s +++ /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/molgist.out 2024-11-14 03:50:59.222908709 +0000 173s @@ -1,216 +1,177 @@ 173s CREATE INDEX molidx ON pgmol USING gist (m); 173s +ERROR: relation "pgmol" does not exist 173s SET rdkit.tanimoto_threshold = 0.8; 173s SET rdkit.dice_threshold = 0.8; 173s SET enable_indexscan=off; 173s SET enable_bitmapscan=off; 173s SET enable_seqscan=on; 173s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 173s - count 173s -------- 173s - 901 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 173s + ^ 173s SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 173s - count 173s -------- 173s - 245 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 173s + ^ 173s SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 173s - count 173s -------- 173s - 901 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 173s + ^ 173s SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 173s - count 173s -------- 173s - 245 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 173s + ^ 173s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 173s - count 173s -------- 173s - 141 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 173s + ^ 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=on; 173s SET enable_seqscan=off; 173s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 173s - count 173s -------- 173s - 901 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1'; 173s + ^ 173s SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 173s - count 173s -------- 173s - 245 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1cccnc1'; 173s + ^ 173s SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 173s - count 173s -------- 173s - 901 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1ccccc1' <@ m; 173s + ^ 173s SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 173s - count 173s -------- 173s - 245 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE 'c1cccnc1' <@ m; 173s + ^ 173s SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 173s - count 173s -------- 173s - 141 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgmol WHERE m @> 'c1ccccc1C(=O)N'; 173s + ^ 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=on; 173s SET enable_seqscan=on; 173s DROP INDEX molidx; 173s +ERROR: index "molidx" does not exist 173s -- ############################### 173s -- github issue #525 173s CREATE TABLE chemblmol (molregno int, m mol); 173s +ERROR: type "mol" does not exist 173s +LINE 1: CREATE TABLE chemblmol (molregno int, m mol); 173s + ^ 173s \copy chemblmol from 'data/chembl20_100.csv' (format csv) 173s +ERROR: relation "chemblmol" does not exist 173s CREATE INDEX mol_idx2 ON chemblmol using gist(m); 173s +ERROR: relation "chemblmol" does not exist 173s select * into chemblmol2 from chemblmol order by molregno asc limit 10; 173s +ERROR: relation "chemblmol" does not exist 173s +LINE 1: select * into chemblmol2 from chemblmol order by molregno as... 173s + ^ 173s CREATE INDEX mol_idx22 ON chemblmol2 using gist(m); 173s +ERROR: relation "chemblmol2" does not exist 173s -- start with a direct seq scan to verify that there is a result 173s SET enable_indexscan=off; 173s SET enable_bitmapscan=off; 173s SET enable_seqscan=on; 173s select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl'::mol; 173s - count 173s -------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: relation "chemblmol" does not exist 173s +LINE 1: select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH... 173s + ^ 173s select count(*) from chemblmol join chemblmol2 using (m); 173s - count 173s -------- 173s - 10 173s -(1 row) 173s - 173s +ERROR: relation "chemblmol" does not exist 173s +LINE 1: select count(*) from chemblmol join chemblmol2 using (m); 173s + ^ 173s set rdkit.do_chiral_sss=true; 173s select count(*) from chemblmol c2 join chemblmol using (m); 173s - count 173s -------- 173s - 100 173s -(1 row) 173s - 173s +ERROR: relation "chemblmol" does not exist 173s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 173s + ^ 173s set rdkit.do_chiral_sss=false; 173s select count(*) from chemblmol c2 join chemblmol using (m); 173s - count 173s -------- 173s - 104 173s -(1 row) 173s - 173s +ERROR: relation "chemblmol" does not exist 173s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 173s + ^ 173s -- now enable the index to trigger the bug: 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=off; 173s SET enable_seqscan=on; 173s select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl'::mol; 173s - count 173s -------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: relation "chemblmol" does not exist 173s +LINE 1: select count(*) from chemblmol where m@='Cc1cc(-n2ncc(=O)[nH... 173s + ^ 173s select count(*) from chemblmol join chemblmol2 using (m); 173s - count 173s -------- 173s - 10 173s -(1 row) 173s - 173s +ERROR: relation "chemblmol" does not exist 173s +LINE 1: select count(*) from chemblmol join chemblmol2 using (m); 173s + ^ 173s set rdkit.do_chiral_sss=true; 173s select count(*) from chemblmol c2 join chemblmol using (m); 173s - count 173s -------- 173s - 100 173s -(1 row) 173s - 173s +ERROR: relation "chemblmol" does not exist 173s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 173s + ^ 173s set rdkit.do_chiral_sss=false; 173s select count(*) from chemblmol c2 join chemblmol using (m); 173s - count 173s -------- 173s - 104 173s -(1 row) 173s - 173s +ERROR: relation "chemblmol" does not exist 173s +LINE 1: select count(*) from chemblmol c2 join chemblmol using (m); 173s + ^ 173s -- build index on qmols 173s CREATE TABLE pgqmol (id int, m qmol); 173s +ERROR: type "qmol" does not exist 173s +LINE 1: CREATE TABLE pgqmol (id int, m qmol); 173s + ^ 173s \copy pgqmol from 'data/qmol_data' 173s +ERROR: relation "pgqmol" does not exist 173s CREATE INDEX molidx ON pgqmol USING gist (m); 173s +ERROR: relation "pgqmol" does not exist 173s SET rdkit.tanimoto_threshold = 0.8; 173s SET rdkit.dice_threshold = 0.8; 173s SET enable_indexscan=off; 173s SET enable_bitmapscan=off; 173s SET enable_seqscan=on; 173s SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 173s - count 173s -------- 173s - 2 173s -(1 row) 173s - 173s +ERROR: relation "pgqmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 173s + ^ 173s SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 173s - count 173s -------- 173s - 5 173s -(1 row) 173s - 173s +ERROR: relation "pgqmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 173s + ^ 173s SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 173s - count 173s -------- 173s - 2 173s -(1 row) 173s - 173s +ERROR: relation "pgqmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 173s + ^ 173s SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 173s - count 173s -------- 173s - 5 173s -(1 row) 173s - 173s +ERROR: relation "pgqmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 173s + ^ 173s SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 173s - count 173s -------- 173s - 5 173s -(1 row) 173s - 173s +ERROR: relation "pgqmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 173s + ^ 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=on; 173s SET enable_seqscan=off; 173s SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 173s - count 173s -------- 173s - 2 173s -(1 row) 173s - 173s +ERROR: relation "pgqmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1ccccc1'; 173s + ^ 173s SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 173s - count 173s -------- 173s - 5 173s -(1 row) 173s - 173s +ERROR: relation "pgqmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgqmol WHERE m <@ 'c1cccnc1'; 173s + ^ 173s SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 173s - count 173s -------- 173s - 2 173s -(1 row) 173s - 173s +ERROR: relation "pgqmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1ccccc1' @> m; 173s + ^ 173s SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 173s - count 173s -------- 173s - 5 173s -(1 row) 173s - 173s +ERROR: relation "pgqmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgqmol WHERE 'c1cccnc1' @> m; 173s + ^ 173s SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 173s - count 173s -------- 173s - 5 173s -(1 row) 173s - 173s +ERROR: relation "pgqmol" does not exist 173s +LINE 1: SELECT count(*) FROM pgqmol WHERE m<@ 'c1ccccc1C(=O)N'; 173s + ^ 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=on; 173s SET enable_seqscan=on; 173s DROP INDEX molidx; 173s +ERROR: index "molidx" does not exist 173s diff -U3 /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/bfpgist-91.out /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/bfpgist-91.out 173s --- /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/bfpgist-91.out 2023-12-05 19:34:32.000000000 +0000 173s +++ /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/bfpgist-91.out 2024-11-14 03:50:59.250910921 +0000 173s @@ -1,6 +1,8 @@ 173s SET extra_float_digits=0; 173s CREATE INDEX fpidx ON pgbfp USING gist (f); 173s +ERROR: relation "pgbfp" does not exist 173s CREATE INDEX maccsfpidx ON pgbfp USING gist (maccsf); 173s +ERROR: relation "pgbfp" does not exist 173s SET rdkit.tanimoto_threshold = 0.5; 173s SET rdkit.dice_threshold = 0.6; 173s SET enable_indexscan=off; 173s @@ -12,39 +14,27 @@ 173s pgbfp 173s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 173s ORDER BY sml DESC, id limit 10; 173s - id | sml 173s -----+----- 173s -(0 rows) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 4: pgbfp 173s + ^ 173s SELECT 173s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 173s FROM 173s pgbfp 173s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 173s ORDER BY sml DESC, id limit 10; 173s - id | sml 173s ---------+------------------- 173s - 698576 | 0.604972375690608 173s -(1 row) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 4: pgbfp 173s + ^ 173s SELECT 173s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 173s FROM 173s pgbfp 173s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 173s ORDER BY sml DESC, id limit 10; 173s - id | sml 173s -----------+------------------- 173s - 2055076 | 0.740740740740741 173s - 5281628 | 0.65625 173s - 10560368 | 0.571428571428571 173s - 755497 | 0.527777777777778 173s - 718644 | 0.526315789473684 173s - 902176 | 0.516129032258065 173s - 687554 | 0.5 173s - 1380883 | 0.5 173s -(8 rows) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 4: pgbfp 173s + ^ 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=on; 173s SET enable_seqscan=off; 173s @@ -54,39 +44,27 @@ 173s pgbfp 173s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 173s ORDER BY sml DESC, id limit 10; 173s - id | sml 173s -----+----- 173s -(0 rows) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 4: pgbfp 173s + ^ 173s SELECT 173s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 173s FROM 173s pgbfp 173s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 173s ORDER BY sml DESC, id limit 10; 173s - id | sml 173s ---------+------------------- 173s - 698576 | 0.604972375690608 173s -(1 row) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 4: pgbfp 173s + ^ 173s SELECT 173s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 173s FROM 173s pgbfp 173s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 173s ORDER BY sml DESC, id limit 10; 173s - id | sml 173s -----------+------------------- 173s - 2055076 | 0.740740740740741 173s - 5281628 | 0.65625 173s - 10560368 | 0.571428571428571 173s - 755497 | 0.527777777777778 173s - 718644 | 0.526315789473684 173s - 902176 | 0.516129032258065 173s - 687554 | 0.5 173s - 1380883 | 0.5 173s -(8 rows) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 4: pgbfp 173s + ^ 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=on; 173s SET enable_seqscan=on; 173s @@ -96,27 +74,19 @@ 173s pgbfp 173s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 173s ORDER BY rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) <%> f,id limit 10; 173s - id | sml 173s -----+----- 173s -(0 rows) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 4: pgbfp 173s + ^ 173s SELECT 173s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 173s FROM 173s pgbfp 173s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 173s ORDER BY sml DESC, id limit 10; 173s - id | sml 173s -----------+------------------- 173s - 2055076 | 0.740740740740741 173s - 5281628 | 0.65625 173s - 10560368 | 0.571428571428571 173s - 755497 | 0.527777777777778 173s - 718644 | 0.526315789473684 173s - 902176 | 0.516129032258065 173s - 687554 | 0.5 173s - 1380883 | 0.5 173s -(8 rows) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 4: pgbfp 173s + ^ 173s DROP INDEX fpidx; 173s +ERROR: index "fpidx" does not exist 173s DROP INDEX maccsfpidx; 173s +ERROR: index "maccsfpidx" does not exist 173s diff -U3 /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/bfpgin.out /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/bfpgin.out 173s --- /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/bfpgin.out 2024-11-14 03:50:23.000000000 +0000 173s +++ /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/bfpgin.out 2024-11-14 03:50:59.278913134 +0000 173s @@ -1,5 +1,7 @@ 173s CREATE INDEX fpidx ON pgbfp USING gin (f); 173s +ERROR: relation "pgbfp" does not exist 173s CREATE INDEX maccsfpidx ON pgbfp USING gin (maccsf); 173s +ERROR: relation "pgbfp" does not exist 173s SET rdkit.tanimoto_threshold = 0.5; 173s SET rdkit.dice_threshold = 0.6; 173s SET extra_float_digits=0; 173s @@ -12,39 +14,27 @@ 173s pgbfp 173s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 173s ORDER BY sml DESC, id limit 10; 173s - id | sml 173s -----+----- 173s -(0 rows) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 4: pgbfp 173s + ^ 173s SELECT 173s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 173s FROM 173s pgbfp 173s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 173s ORDER BY sml DESC, id limit 10; 173s - id | sml 173s ---------+------------------- 173s - 698576 | 0.604972375690608 173s -(1 row) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 4: pgbfp 173s + ^ 173s SELECT 173s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 173s FROM 173s pgbfp 173s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 173s ORDER BY sml DESC, id limit 10; 173s - id | sml 173s -----------+------------------- 173s - 2055076 | 0.740740740740741 173s - 5281628 | 0.65625 173s - 10560368 | 0.571428571428571 173s - 755497 | 0.527777777777778 173s - 718644 | 0.526315789473684 173s - 902176 | 0.516129032258065 173s - 687554 | 0.5 173s - 1380883 | 0.5 173s -(8 rows) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 4: pgbfp 173s + ^ 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=on; 173s SET enable_seqscan=off; 173s @@ -54,39 +44,27 @@ 173s pgbfp 173s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 173s ORDER BY sml DESC, id limit 10; 173s - id | sml 173s -----+----- 173s -(0 rows) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 4: pgbfp 173s + ^ 173s SELECT 173s id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 173s FROM 173s pgbfp 173s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 173s ORDER BY sml DESC, id limit 10; 173s - id | sml 173s ---------+------------------- 173s - 698576 | 0.604972375690608 173s -(1 row) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 4: pgbfp 173s + ^ 173s SELECT 173s id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml 173s FROM 173s pgbfp 173s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 173s ORDER BY sml DESC, id limit 10; 173s - id | sml 173s -----------+------------------- 173s - 2055076 | 0.740740740740741 173s - 5281628 | 0.65625 173s - 10560368 | 0.571428571428571 173s - 755497 | 0.527777777777778 173s - 718644 | 0.526315789473684 173s - 902176 | 0.516129032258065 173s - 687554 | 0.5 173s - 1380883 | 0.5 173s -(8 rows) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 4: pgbfp 173s + ^ 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=on; 173s SET enable_seqscan=on; 173s @@ -96,17 +74,10 @@ 173s pgbfp 173s WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf 173s ORDER BY sml DESC, id limit 10; 173s - id | sml 173s -----------+------------------- 173s - 2055076 | 0.740740740740741 173s - 5281628 | 0.65625 173s - 10560368 | 0.571428571428571 173s - 755497 | 0.527777777777778 173s - 718644 | 0.526315789473684 173s - 902176 | 0.516129032258065 173s - 687554 | 0.5 173s - 1380883 | 0.5 173s -(8 rows) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 4: pgbfp 173s + ^ 173s DROP INDEX fpidx; 173s +ERROR: index "fpidx" does not exist 173s DROP INDEX maccsfpidx; 173s +ERROR: index "maccsfpidx" does not exist 173s diff -U3 /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/sfpgist.out /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/sfpgist.out 173s --- /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/sfpgist.out 2023-12-05 19:34:32.000000000 +0000 173s +++ /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/sfpgist.out 2024-11-14 03:50:59.306915347 +0000 173s @@ -1,5 +1,6 @@ 173s SET extra_float_digits=0; 173s CREATE INDEX fpidx ON pgsfp USING gist (f); 173s +ERROR: relation "pgsfp" does not exist 173s SET rdkit.tanimoto_threshold = 0.6; 173s SET rdkit.dice_threshold = 0.6; 173s SET enable_indexscan=off; 173s @@ -11,38 +12,18 @@ 173s pgsfp 173s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 173s ORDER BY sml DESC, id; 173s - id | sml 173s -----+----- 173s -(0 rows) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 4: pgsfp 173s + ^ 173s SELECT 173s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 173s FROM 173s pgsfp 173s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 173s ORDER BY sml DESC, id; 173s - id | sml 173s ----------+------------------- 173s - 659725 | 0.685714285714286 173s - 63248 | 0.648648648648649 173s - 6266272 | 0.641025641025641 173s - 5359275 | 0.638888888888889 173s - 5718138 | 0.638888888888889 173s - 917183 | 0.628571428571429 173s - 161167 | 0.621621621621622 173s - 230488 | 0.621621621621622 173s - 328013 | 0.621621621621622 173s - 564008 | 0.619047619047619 173s - 2910597 | 0.615384615384615 173s - 3963948 | 0.615384615384615 173s - 5407397 | 0.615384615384615 173s - 3784792 | 0.613636363636364 173s - 3096571 | 0.609756097560976 173s - 801655 | 0.605263157894737 173s - 3157044 | 0.605263157894737 173s - 807628 | 0.6 173s -(18 rows) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 4: pgsfp 173s + ^ 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=on; 173s SET enable_seqscan=off; 173s @@ -52,39 +33,20 @@ 173s pgsfp 173s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 173s ORDER BY sml DESC, id; 173s - id | sml 173s -----+----- 173s -(0 rows) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 4: pgsfp 173s + ^ 173s SELECT 173s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 173s FROM 173s pgsfp 173s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 173s ORDER BY sml DESC, id; 173s - id | sml 173s ----------+------------------- 173s - 659725 | 0.685714285714286 173s - 63248 | 0.648648648648649 173s - 6266272 | 0.641025641025641 173s - 5359275 | 0.638888888888889 173s - 5718138 | 0.638888888888889 173s - 917183 | 0.628571428571429 173s - 161167 | 0.621621621621622 173s - 230488 | 0.621621621621622 173s - 328013 | 0.621621621621622 173s - 564008 | 0.619047619047619 173s - 2910597 | 0.615384615384615 173s - 3963948 | 0.615384615384615 173s - 5407397 | 0.615384615384615 173s - 3784792 | 0.613636363636364 173s - 3096571 | 0.609756097560976 173s - 801655 | 0.605263157894737 173s - 3157044 | 0.605263157894737 173s - 807628 | 0.6 173s -(18 rows) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 4: pgsfp 173s + ^ 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=on; 173s SET enable_seqscan=on; 173s DROP INDEX fpidx; 173s +ERROR: index "fpidx" does not exist 173s diff -U3 /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/slfpgist.out /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/slfpgist.out 173s --- /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/slfpgist.out 2023-12-05 19:34:32.000000000 +0000 173s +++ /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/slfpgist.out 2024-11-14 03:50:59.338917876 +0000 173s @@ -1,5 +1,6 @@ 173s SET extra_float_digits=0; 173s CREATE INDEX fpidx ON pgsfp USING gist (f gist_sfp_low_ops); 173s +ERROR: relation "pgsfp" does not exist 173s SET rdkit.tanimoto_threshold = 0.6; 173s SET rdkit.dice_threshold = 0.6; 173s SET enable_indexscan=off; 173s @@ -11,38 +12,18 @@ 173s pgsfp 173s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 173s ORDER BY sml DESC, id; 173s - id | sml 173s -----+----- 173s -(0 rows) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 4: pgsfp 173s + ^ 173s SELECT 173s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 173s FROM 173s pgsfp 173s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 173s ORDER BY sml DESC, id; 173s - id | sml 173s ----------+------------------- 173s - 659725 | 0.685714285714286 173s - 63248 | 0.648648648648649 173s - 6266272 | 0.641025641025641 173s - 5359275 | 0.638888888888889 173s - 5718138 | 0.638888888888889 173s - 917183 | 0.628571428571429 173s - 161167 | 0.621621621621622 173s - 230488 | 0.621621621621622 173s - 328013 | 0.621621621621622 173s - 564008 | 0.619047619047619 173s - 2910597 | 0.615384615384615 173s - 3963948 | 0.615384615384615 173s - 5407397 | 0.615384615384615 173s - 3784792 | 0.613636363636364 173s - 3096571 | 0.609756097560976 173s - 801655 | 0.605263157894737 173s - 3157044 | 0.605263157894737 173s - 807628 | 0.6 173s -(18 rows) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 4: pgsfp 173s + ^ 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=on; 173s SET enable_seqscan=off; 173s @@ -52,39 +33,20 @@ 173s pgsfp 173s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f 173s ORDER BY sml DESC, id; 173s - id | sml 173s -----+----- 173s -(0 rows) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 4: pgsfp 173s + ^ 173s SELECT 173s id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml 173s FROM 173s pgsfp 173s WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f 173s ORDER BY sml DESC, id; 173s - id | sml 173s ----------+------------------- 173s - 659725 | 0.685714285714286 173s - 63248 | 0.648648648648649 173s - 6266272 | 0.641025641025641 173s - 5359275 | 0.638888888888889 173s - 5718138 | 0.638888888888889 173s - 917183 | 0.628571428571429 173s - 161167 | 0.621621621621622 173s - 230488 | 0.621621621621622 173s - 328013 | 0.621621621621622 173s - 564008 | 0.619047619047619 173s - 2910597 | 0.615384615384615 173s - 3963948 | 0.615384615384615 173s - 5407397 | 0.615384615384615 173s - 3784792 | 0.613636363636364 173s - 3096571 | 0.609756097560976 173s - 801655 | 0.605263157894737 173s - 3157044 | 0.605263157894737 173s - 807628 | 0.6 173s -(18 rows) 173s - 173s +ERROR: relation "pgsfp" does not exist 173s +LINE 4: pgsfp 173s + ^ 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=on; 173s SET enable_seqscan=on; 173s DROP INDEX fpidx; 173s +ERROR: index "fpidx" does not exist 173s diff -U3 /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/fps.out /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/fps.out 173s --- /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/fps.out 2023-12-05 19:34:32.000000000 +0000 173s +++ /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/fps.out 2024-11-14 03:50:59.370920405 +0000 173s @@ -1,100 +1,68 @@ 173s SET extra_float_digits=0; 173s SELECT dice_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol)); 173s - dice_sml 173s -------------------- 173s - 0.372093023255814 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT dice_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1... 173s + ^ 173s SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol),0.5,0.5); 173s - tversky_sml 173s -------------------- 173s - 0.372093023255814 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccn... 173s + ^ 173s SELECT tanimoto_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol)); 173s - tanimoto_sml 173s -------------------- 173s - 0.228571428571429 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT tanimoto_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1cc... 173s + ^ 173s SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccncc1'::mol),1.0,1.0); 173s - tversky_sml 173s -------------------- 173s - 0.228571428571429 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT tversky_sml(rdkit_fp('c1ccccc1'::mol),rdkit_fp('c1ccn... 173s + ^ 173s SELECT dice_sml(atompair_fp('c1ccccc1'::mol),atompair_fp('c1ccncc1'::mol)); 173s - dice_sml 173s -------------------- 173s - 0.666666666666667 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT dice_sml(atompair_fp('c1ccccc1'::mol),atompair_fp('c1... 173s + ^ 173s SELECT dice_sml(torsion_fp('c1ccccc1'::mol),torsion_fp('c1ccncc1'::mol)); 173s - dice_sml 173s -------------------- 173s - 0.333333333333333 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT dice_sml(torsion_fp('c1ccccc1'::mol),torsion_fp('c1cc... 173s + ^ 173s SELECT dice_sml(morgan_fp('c1ccccc1'::mol,2),morgan_fp('c1ccncc1'::mol,2)); 173s - dice_sml 173s ----------- 173s - 0.5 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT dice_sml(morgan_fp('c1ccccc1'::mol,2),morgan_fp('c1cc... 173s + ^ 173s SELECT dice_sml(morgan_fp('c1ccccc1'::mol),morgan_fp('c1ccncc1'::mol)); 173s - dice_sml 173s ----------- 173s - 0.5 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT dice_sml(morgan_fp('c1ccccc1'::mol),morgan_fp('c1ccnc... 173s + ^ 173s SELECT dice_sml(morganbv_fp('c1ccccc1'::mol,2),morganbv_fp('c1ccncc1'::mol,2)); 173s - dice_sml 173s ----------- 173s - 0.5 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT dice_sml(morganbv_fp('c1ccccc1'::mol,2),morganbv_fp('... 173s + ^ 173s SELECT dice_sml(morganbv_fp('c1ccccc1'::mol),morganbv_fp('c1ccncc1'::mol)); 173s - dice_sml 173s ----------- 173s - 0.5 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT dice_sml(morganbv_fp('c1ccccc1'::mol),morganbv_fp('c1... 173s + ^ 173s SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol,2),featmorgan_fp('c1ccncc1'::mol,2)); 173s - dice_sml 173s ----------- 173s - 0.5 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol,2),featmorgan_... 173s + ^ 173s SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol),featmorgan_fp('c1ccncc1'::mol)); 173s - dice_sml 173s ----------- 173s - 0.5 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT dice_sml(featmorgan_fp('c1ccccc1'::mol),featmorgan_fp... 173s + ^ 173s SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol,2),featmorganbv_fp('c1ccncc1'::mol,2)); 173s - dice_sml 173s ----------- 173s - 0.5 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol,2),featmorga... 173s + ^ 173s SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol),featmorganbv_fp('c1ccncc1'::mol)); 173s - dice_sml 173s ----------- 173s - 0.5 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT dice_sml(featmorganbv_fp('c1ccccc1'::mol),featmorganb... 173s + ^ 173s SELECT tanimoto_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1ccncc1'::mol)); 173s - tanimoto_sml 173s --------------- 173s - 0.375 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT tanimoto_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1cc... 173s + ^ 173s SELECT dice_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1ccncc1'::mol)); 173s - dice_sml 173s -------------------- 173s - 0.545454545454545 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: SELECT dice_sml(maccs_fp('c1ccccc1'::mol),maccs_fp('c1ccncc1... 173s + ^ 173s SET rdkit.tanimoto_threshold = 0.4; 173s SELECT 173s id, tanimoto_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 173s @@ -102,20 +70,9 @@ 173s pgbfp 173s WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f 173s ORDER BY sml DESC, id LIMIT 10; 173s - id | sml 173s -----------+------------------- 173s - 698576 | 0.433663366336634 173s - 16000816 | 0.423290203327172 173s - 1959267 | 0.422750424448217 173s - 576770 | 0.422310756972112 173s - 16746067 | 0.420439844760673 173s - 5770965 | 0.412478336221837 173s - 24747640 | 0.412371134020619 173s - 15945163 | 0.409246575342466 173s - 5770966 | 0.408839779005525 173s - 690546 | 0.408759124087591 173s -(10 rows) 173s - 173s +ERROR: relation "pgbfp" does not exist 173s +LINE 4: pgbfp 173s + ^ 173s SET rdkit.tanimoto_threshold = 0.5; 173s SET rdkit.dice_threshold = 0.5; 173s SELECT 173s @@ -124,148 +81,99 @@ 173s pgtorsfp 173s WHERE torsion_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 173s ORDER BY sml DESC, id; 173s - id | sml 173s ----------+----- 173s - 3790017 | 0.5 173s -(1 row) 173s - 173s +ERROR: relation "pgtorsfp" does not exist 173s +LINE 4: pgtorsfp 173s + ^ 173s SELECT 173s id, dice_sml(atompair_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml 173s FROM 173s pgpairfp 173s WHERE atompair_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f 173s ORDER BY sml DESC, id LIMIT 10; 173s - id | sml 173s -----------+------------------- 173s - 659725 | 0.636678200692042 173s - 917183 | 0.595155709342561 173s - 10713707 | 0.595092024539877 173s - 3790017 | 0.588555858310627 173s - 230488 | 0.576687116564417 173s - 16193886 | 0.55012853470437 173s - 3236648 | 0.5390625 173s - 5359275 | 0.534201954397394 173s - 6213987 | 0.532871972318339 173s - 161167 | 0.52760736196319 173s -(10 rows) 173s - 173s +ERROR: relation "pgpairfp" does not exist 173s +LINE 4: pgpairfp 173s + ^ 173s 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; 173s - sml 173s -------------------- 173s - 0.315398886827458 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ..._sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdki... 173s + ^ 173s set rdkit.rdkit_fp_size = 512; 173s 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; 173s - sml 173s ------------------- 173s - 0.47103274559194 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ..._sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdki... 173s + ^ 173s set rdkit.rdkit_fp_size = 1024; 173s 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; 173s - sml 173s -------------------- 173s - 0.315398886827458 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ..._sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), rdki... 173s + ^ 173s 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; 173s - sml 173s -------------------- 173s - 0.724941724941725 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...ml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), laye... 173s + ^ 173s set rdkit.layered_fp_size = 512; 173s 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; 173s - sml 173s -------------------- 173s - 0.788235294117647 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...ml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), laye... 173s + ^ 173s set rdkit.layered_fp_size = 1024; 173s 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; 173s - sml 173s -------------------- 173s - 0.724941724941725 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...ml(layered_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), laye... 173s + ^ 173s 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; 173s - sml 173s -------- 173s - 0.325 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...l(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morg... 173s + ^ 173s set rdkit.morgan_fp_size = 512; 173s 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; 173s - sml 173s -------- 173s - 0.325 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...l(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morg... 173s + ^ 173s set rdkit.morgan_fp_size = 1024; 173s 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; 173s - sml 173s -------------------- 173s - 0.317073170731707 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...l(morganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), morg... 173s + ^ 173s 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; 173s - sml 173s -------------------- 173s - 0.205882352941176 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...atmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), feat... 173s + ^ 173s set rdkit.featmorgan_fp_size = 512; 173s 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; 173s - sml 173s -------------------- 173s - 0.205882352941176 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...atmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), feat... 173s + ^ 173s set rdkit.featmorgan_fp_size = 1024; 173s 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; 173s - sml 173s -------------------- 173s - 0.205882352941176 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...atmorganbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), feat... 173s + ^ 173s 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; 173s - sml 173s -------------------- 173s - 0.454545454545455 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), tors... 173s + ^ 173s set rdkit.hashed_torsion_fp_size = 512; 173s 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; 173s - sml 173s -------------------- 173s - 0.476190476190476 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), tors... 173s + ^ 173s set rdkit.hashed_torsion_fp_size = 1024; 173s 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; 173s - sml 173s -------------------- 173s - 0.454545454545455 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...(torsionbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), tors... 173s + ^ 173s 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; 173s - sml 173s ------------------- 173s - 0.56198347107438 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atom... 173s + ^ 173s set rdkit.hashed_atompair_fp_size = 512; 173s 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; 173s - sml 173s -------------------- 173s - 0.582608695652174 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atom... 173s + ^ 173s set rdkit.hashed_atompair_fp_size = 1024; 173s 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; 173s - sml 173s -------------------- 173s - 0.571428571428571 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...atompairbv_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), atom... 173s + ^ 173s diff -U3 /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/reaction.out /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/reaction.out 173s --- /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/reaction.out 2023-12-05 19:34:32.000000000 +0000 173s +++ /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/reaction.out 2024-11-14 03:50:59.422924514 +0000 173s @@ -1,5 +1,9 @@ 173s SET extra_float_digits=0; 173s PREPARE dummy AS SELECT rdkit_version(); 173s +ERROR: function rdkit_version() does not exist 173s +LINE 1: PREPARE dummy AS SELECT rdkit_version(); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SET rdkit.ignore_reaction_agents=false; 173s SET rdkit.agent_FP_bit_ratio=0.2; 173s SET rdkit.difference_FP_weight_agents=1; 173s @@ -8,158 +12,96 @@ 173s SET rdkit.threshold_unmapped_reactant_atoms=0.2; 173s SET rdkit.init_reaction=true; 173s SELECT reaction_from_smiles('c1ccccc1>>c1cccnc1'); 173s - reaction_from_smiles 173s ----------------------- 173s - c1ccccc1>>c1ccncc1 173s -(1 row) 173s - 173s +ERROR: function reaction_from_smiles(unknown) does not exist 173s +LINE 1: SELECT reaction_from_smiles('c1ccccc1>>c1cccnc1'); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT reaction_from_smiles('c1ccccc1>CC(=O)O>c1cccnc1'); 173s - reaction_from_smiles 173s ---------------------------- 173s - c1ccccc1>CC(=O)O>c1ccncc1 173s -(1 row) 173s - 173s +ERROR: function reaction_from_smiles(unknown) does not exist 173s +LINE 1: SELECT reaction_from_smiles('c1ccccc1>CC(=O)O>c1cccnc1'); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s 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]'); 173s - reaction_from_smarts 173s -------------------------------------------------------------------- 173s - 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] 173s -(1 row) 173s - 173s +ERROR: function reaction_from_smarts(unknown) does not exist 173s +LINE 1: SELECT reaction_from_smarts('[c1:1][c:2][c:3][c:4]c[c1:5]>CC... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s 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]'); 173s - reaction_from_smarts 173s --------------------------------------------------------------------------- 173s - 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] 173s -(1 row) 173s - 173s +ERROR: function reaction_from_smarts(unknown) does not exist 173s +LINE 1: SELECT reaction_from_smarts('C(F)(F)F.[c1:1][c:2][c:3][c:4]c... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1'); 173s - reaction_from_smarts 173s ----------------------- 173s - *1ccccc1>>c1cnccn1 173s -(1 row) 173s - 173s +ERROR: function reaction_from_smarts(unknown) does not exist 173s +LINE 1: SELECT reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1'); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT reaction_to_smiles(reaction_from_smiles('c1ccccc1>>c1cccnc1')); 173s - reaction_to_smiles 173s --------------------- 173s - c1ccccc1>>c1ccncc1 173s -(1 row) 173s - 173s +ERROR: function reaction_from_smiles(unknown) does not exist 173s +LINE 1: SELECT reaction_to_smiles(reaction_from_smiles('c1ccccc1>>c1... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT reaction_to_smiles(reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1')); 173s - reaction_to_smiles 173s --------------------- 173s - *1ccccc1>>c1cnccn1 173s -(1 row) 173s - 173s +ERROR: function reaction_from_smarts(unknown) does not exist 173s +LINE 1: SELECT reaction_to_smiles(reaction_from_smarts('c1ccc[n,c]c1... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT reaction_to_smarts(reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1')); 173s - reaction_to_smarts 173s ------------------------- 173s - c1ccc[n,c]c1>>c1nccnc1 173s -(1 row) 173s - 173s +ERROR: function reaction_from_smarts(unknown) does not exist 173s +LINE 1: SELECT reaction_to_smarts(reaction_from_smarts('c1ccc[n,c]c1... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT reaction_to_smarts('c1cccnc1>>c1nccnc1'::reaction); 173s - reaction_to_smarts 173s --------------------------------------------------------------------- 173s - [#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1>>[#6]1:[#7]:[#6]:[#6]:[#7]:[#6]:1 173s -(1 row) 173s - 173s +ERROR: type "reaction" does not exist 173s +LINE 1: SELECT reaction_to_smarts('c1cccnc1>>c1nccnc1'::reaction); 173s + ^ 173s SELECT reaction_to_ctab(reaction_from_smiles('c1ccccc1>>c1cccnc1')); 173s - reaction_to_ctab 173s ------------------------------------------------------------------------ 173s - $RXN + 173s - + 173s - RDKit + 173s - + 173s - 1 1 + 173s - $MOL + 173s - + 173s - RDKit 2D + 173s - + 173s - 6 6 0 0 0 0 0 0 0 0999 V2000 + 173s - 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - 1 2 4 0 + 173s - 2 3 4 0 + 173s - 3 4 4 0 + 173s - 4 5 4 0 + 173s - 5 6 4 0 + 173s - 6 1 4 0 + 173s - M END + 173s - $MOL + 173s - + 173s - RDKit 2D + 173s - + 173s - 6 6 0 0 0 0 0 0 0 0999 V2000 + 173s - 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0+ 173s - 1 2 4 0 + 173s - 2 3 4 0 + 173s - 3 4 4 0 + 173s - 4 5 4 0 + 173s - 5 6 4 0 + 173s - 6 1 4 0 + 173s - M END + 173s - 173s -(1 row) 173s - 173s +ERROR: function reaction_from_smiles(unknown) does not exist 173s +LINE 1: SELECT reaction_to_ctab(reaction_from_smiles('c1ccccc1>>c1cc... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT reaction_numreactants(reaction_from_smiles('[Cl].c1ccccc1>>c1cccnc1.[OH2]')); 173s - reaction_numreactants 173s ------------------------ 173s - 2 173s -(1 row) 173s - 173s +ERROR: function reaction_from_smiles(unknown) does not exist 173s +LINE 1: SELECT reaction_numreactants(reaction_from_smiles('[Cl].c1cc... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT reaction_numproducts(reaction_from_smiles('[Cl].c1ccccc1>>c1cccnc1.[OH2]')); 173s - reaction_numproducts 173s ----------------------- 173s - 2 173s -(1 row) 173s - 173s +ERROR: function reaction_from_smiles(unknown) does not exist 173s +LINE 1: SELECT reaction_numproducts(reaction_from_smiles('[Cl].c1ccc... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT reaction_numagents(reaction_from_smiles('[Cl].c1ccccc1>CC(=O)O.[Na+]>c1cccnc1.[OH2]')); 173s - reaction_numagents 173s --------------------- 173s - 2 173s -(1 row) 173s - 173s +ERROR: function reaction_from_smiles(unknown) does not exist 173s +LINE 1: SELECT reaction_numagents(reaction_from_smiles('[Cl].c1ccccc... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s 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]')); 173s - reaction_numagents 173s --------------------- 173s - 2 173s -(1 row) 173s - 173s +ERROR: function reaction_from_smarts(unknown) does not exist 173s +LINE 1: SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SET rdkit.move_unmmapped_reactants_to_agents=false; 173s 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]')); 173s - reaction_numagents 173s --------------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_from_smarts(unknown) does not exist 173s +LINE 1: SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SET rdkit.move_unmmapped_reactants_to_agents=true; 173s SET rdkit.threshold_unmapped_reactant_atoms=0.9; 173s 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]')); 173s - reaction_numagents 173s --------------------- 173s - 3 173s -(1 row) 173s - 173s +ERROR: function reaction_from_smarts(unknown) does not exist 173s +LINE 1: SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SET rdkit.threshold_unmapped_reactant_atoms=0.2; 173s SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cccnc1'::reaction; 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "reaction" does not exist 173s +LINE 1: SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cccnc1... 173s + ^ 173s SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cncnc1'::reaction; 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "reaction" does not exist 173s +LINE 1: SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cncnc1... 173s + ^ 173s SELECT reaction_from_ctab('$RXN 173s 173s RDKit 173s @@ -201,742 +143,583 @@ 173s 5 6 4 0 173s 6 1 4 0 173s M END'); 173s - reaction_from_ctab 173s --------------------------------- 173s - C1:C:C:C:C:C:1>>C1:C:C:N:C:C:1 173s -(1 row) 173s - 173s +ERROR: function reaction_from_ctab(unknown) does not exist 173s +LINE 1: SELECT reaction_from_ctab('$RXN ... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s CREATE TABLE tmp (id integer, tmprxn text); 173s \copy tmp from 'data/reaction_test_data.out.rsmi'; 173s select * into pgreactions from (select id,reaction_from_smiles(tmprxn::cstring) rxn from tmp) as r where r is not null; 173s +ERROR: function reaction_from_smiles(cstring) does not exist 173s +LINE 1: select * into pgreactions from (select id,reaction_from_smil... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SET rdkit.move_unmmapped_reactants_to_agents=false; 173s select * into pgreactions_unchanged from (select id,reaction_from_smiles(tmprxn::cstring) rxn from tmp) as r where r is not null; 173s +ERROR: function reaction_from_smiles(cstring) does not exist 173s +LINE 1: ...lect * into pgreactions_unchanged from (select id,reaction_f... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s DROP table tmp; 173s SET rdkit.move_unmmapped_reactants_to_agents=true; 173s SELECT count(*) FROM pgreactions; 173s - count 173s -------- 173s - 1000 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions; 173s + ^ 173s SELECT count(*) FROM pgreactions_unchanged; 173s - count 173s -------- 173s - 1000 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions_unchanged" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions_unchanged; 173s + ^ 173s SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions; 173s - sum 173s ------- 173s - 1898 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions; 173s + ^ 173s SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions_unchanged; 173s - sum 173s ------- 173s - 3517 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions_unchanged" does not exist 173s +LINE 1: SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions_unch... 173s + ^ 173s SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions; 173s - sum 173s ------- 173s - 1157 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions; 173s + ^ 173s SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions_unchanged; 173s - sum 173s ------- 173s - 1157 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions_unchanged" does not exist 173s +LINE 1: SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions_uncha... 173s + ^ 173s SELECT SUM(reaction_numagents(rxn)) FROM pgreactions; 173s - sum 173s ------- 173s - 2528 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT SUM(reaction_numagents(rxn)) FROM pgreactions; 173s + ^ 173s SELECT SUM(reaction_numagents(rxn)) FROM pgreactions_unchanged; 173s - sum 173s ------ 173s - 909 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions_unchanged" does not exist 173s +LINE 1: SELECT SUM(reaction_numagents(rxn)) FROM pgreactions_unchang... 173s + ^ 173s CREATE INDEX rxnidx ON pgreactions USING gist(rxn); 173s +ERROR: relation "pgreactions" does not exist 173s SET enable_indexscan=off; 173s SET enable_bitmapscan=off; 173s SET enable_seqscan=on; 173s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccncc1'; 173s - count 173s -------- 173s - 47 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccn... 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccccc1'; 173s - count 173s -------- 173s - 50 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccc... 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<@rxn; 173s - count 173s -------- 173s - 47 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<... 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<@rxn; 173s - count 173s -------- 173s - 50 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<... 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 173s - count 173s -------- 173s - 667 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 173s - count 173s -------- 173s - 83 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 173s - count 173s -------- 173s - 667 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 173s - count 173s -------- 173s - 83 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 173s - count 173s -------- 173s - 79 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 173s - count 173s -------- 173s - 650 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 173s - count 173s -------- 173s - 79 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 173s - count 173s -------- 173s - 650 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 173s + ^ 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=on; 173s SET enable_seqscan=off; 173s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccncc1'; 173s - count 173s -------- 173s - 47 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccn... 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccccc1'; 173s - count 173s -------- 173s - 50 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccc... 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<@rxn; 173s - count 173s -------- 173s - 47 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<... 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<@rxn; 173s - count 173s -------- 173s - 50 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<... 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 173s - count 173s -------- 173s - 667 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>'; 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 173s - count 173s -------- 173s - 83 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>'; 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 173s - count 173s -------- 173s - 667 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn; 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 173s - count 173s -------- 173s - 83 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn; 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 173s - count 173s -------- 173s - 79 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1'; 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 173s - count 173s -------- 173s - 650 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1'; 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 173s - count 173s -------- 173s - 79 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn; 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 173s - count 173s -------- 173s - 650 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn; 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>c1ccncc1'; 173s - count 173s -------- 173s - 47 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>c1ccn... 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>c1ccccc1'; 173s - count 173s -------- 173s - 50 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>c1ccc... 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'?>c1ccncc1'?... 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'?>c1ccccc1'?... 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>'; 173s - count 173s -------- 173s - 667 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>'; 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>'; 173s - count 173s -------- 173s - 83 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>'; 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'?>'?>'?>'?'>>c1ccncc1'; 173s - count 173s -------- 173s - 79 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'>>c1ccncc1'; 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE rxn?>'>>c1ccccc1'; 173s - count 173s -------- 173s - 650 173s -(1 row) 173s - 173s +ERROR: relation "pgreactions" does not exist 173s +LINE 1: SELECT count(*) FROM pgreactions WHERE rxn?>'>>c1ccccc1'; 173s + ^ 173s SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'?>c1ccncc1'?>c1ccccc1'?>c1ccccc1'?>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1)); 173s - tanimoto_sml 173s -------------------- 173s - 0.636363636363636 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1)); 173s - tanimoto_sml 173s -------------------- 173s - 0.603448275862069 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ccccc1>>c1ccncc1',2)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ncccc1>>c1ncncc1',2)); 173s - tanimoto_sml 173s --------------- 173s - 0.2 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',2)); 173s - tanimoto_sml 173s --------------- 173s - 0.2 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ccccc1>>c1ccncc1',3)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ncccc1>>c1ncncc1',3)); 173s - tanimoto_sml 173s -------------------- 173s - 0.454545454545455 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',3)); 173s - tanimoto_sml 173s -------------------- 173s - 0.444933920704846 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>>c1ccncc1',1)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>>c1ncncc1',1)); 173s - tanimoto_sml 173s -------------------- 173s - 0.620689655172414 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',1)); 173s - tanimoto_sml 173s -------------------- 173s - 0.514285714285714 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>>c1ccncc1',2)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>>c1ncncc1',2)); 173s - tanimoto_sml 173s --------------- 173s - 0.4 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',2)); 173s - tanimoto_sml 173s --------------- 173s - 0.4 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>>c1ccncc1',3)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>>c1ncncc1',3)); 173s - tanimoto_sml 173s -------------------- 173s - 0.409090909090909 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',3)); 173s - tanimoto_sml 173s ------------------- 173s - 0.32258064516129 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>>c1ccncc1',4)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>>c1ncncc1',4)); 173s - tanimoto_sml 173s ------------------- 173s - 0.27710843373494 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',4)); 173s - tanimoto_sml 173s -------------------- 173s - 0.237113402061856 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5)); 173s - tanimoto_sml 173s -------------------- 173s - 0.793388429752066 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5)); 173s - tanimoto_sml 173s -------------------- 173s - 0.604938271604938 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SET rdkit.agent_FP_bit_ratio=0.5; 173s SET rdkit.difference_FP_weight_agents=-3; 173s SET rdkit.difference_FP_weight_nonagents=7; 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1)); 173s - tanimoto_sml 173s -------------------- 173s - 0.636363636363636 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1)); 173s - tanimoto_sml 173s -------------------- 173s - 0.515789473684211 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ccccc1>>c1ccncc1',2)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ncccc1>>c1ncncc1',2)); 173s - tanimoto_sml 173s --------------- 173s - 0.2 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',2)); 173s - tanimoto_sml 173s --------------- 173s - 0.2 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ccccc1>>c1ccncc1',3)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ncccc1>>c1ncncc1',3)); 173s - tanimoto_sml 173s -------------------- 173s - 0.454545454545455 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',3)); 173s - tanimoto_sml 173s -------------------- 173s - 0.403314917127072 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>>c1ccncc1',1)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>>c1ncncc1',1)); 173s - tanimoto_sml 173s -------------------- 173s - 0.620689655172414 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',1)); 173s - tanimoto_sml 173s -------------------- 173s - 0.514285714285714 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>>c1ccncc1',2)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>>c1ncncc1',2)); 173s - tanimoto_sml 173s --------------- 173s - 0.4 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',2)); 173s - tanimoto_sml 173s --------------- 173s - 0.4 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>>c1ccncc1',3)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>>c1ncncc1',3)); 173s - tanimoto_sml 173s -------------------- 173s - 0.428571428571429 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',3)); 173s - tanimoto_sml 173s -------------------- 173s - 0.344827586206897 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>>c1ccncc1',4)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>>c1ncncc1',4)); 173s - tanimoto_sml 173s -------------------- 173s - 0.285714285714286 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',4)); 173s - tanimoto_sml 173s -------------------- 173s - 0.244897959183673 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5)); 173s - tanimoto_sml 173s --------------- 173s - 0.8 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5)); 173s - tanimoto_sml 173s -------------------- 173s - 0.608695652173913 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SET rdkit.ignore_reaction_agents=true; 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1)); 173s - tanimoto_sml 173s -------------------- 173s - 0.636363636363636 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccnc... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1)); 173s - tanimoto_sml 173s -------------------- 173s - 0.636363636363636 173s -(1 row) 173s - 173s +ERROR: function reaction_difference_fp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5)); 173s - tanimoto_sml 173s --------------- 173s - 0.8 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccn... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5)); 173s - tanimoto_sml 173s --------------- 173s - 1 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5)); 173s - tanimoto_sml 173s --------------- 173s - 0.8 173s -(1 row) 173s - 173s +ERROR: function reaction_structural_bfp(unknown, integer) does not exist 173s +LINE 1: SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s 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; 173s - svg 173s ---------------------------------------------- 173s - + 173s - >[C:1][O:2][C:3][C:4]'::reaction):... 173s + ^ 173s 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; 173s - svg 173s ---------------------------------------------- 173s - + 173s - >[C:1][O:2][C:3][C:4]'::reaction, ... 173s + ^ 173s SET enable_indexscan=on; 173s SET enable_bitmapscan=on; 173s SET enable_seqscan=on; 173s DROP INDEX rxnidx; 173s +ERROR: index "rxnidx" does not exist 173s diff -U3 /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/fmcs.out /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/fmcs.out 173s --- /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/fmcs.out 2023-12-05 19:34:32.000000000 +0000 173s +++ /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/fmcs.out 2024-11-14 03:50:59.446926411 +0000 173s @@ -1,23 +1,25 @@ 173s -- github #3687 : crash on bogus fmcs input 173s select fmcs(m::text) from pgmol where m@>'c1ncccc1'; 173s - fmcs 173s ----------------------------------------------- 173s - [#6]1:,-[#7]:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-1 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: select fmcs(m::text) from pgmol where m@>'c1ncccc1'; 173s + ^ 173s select fmcs(m) from pgmol where m@>'c1ncccc1'; 173s - fmcs 173s ----------------------------------------------- 173s - [#6]1:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-[#7]:,-1 173s -(1 row) 173s - 173s +ERROR: relation "pgmol" does not exist 173s +LINE 1: select fmcs(m) from pgmol where m@>'c1ncccc1'; 173s + ^ 173s -- github #3687 : crash on bogus fmcs input 173s select fmcs('q'); 173s -ERROR: findMCS: could not create molecule from SMILES 'q' 173s -CONTEXT: SQL function "fmcs_smiles" statement 1 173s +ERROR: function fmcs(unknown) does not exist 173s +LINE 1: select fmcs('q'); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s select fmcs('p'); 173s -ERROR: findMCS: could not create molecule from SMILES 'p' 173s -CONTEXT: SQL function "fmcs_smiles" statement 1 173s +ERROR: function fmcs(unknown) does not exist 173s +LINE 1: select fmcs('p'); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s select fmcs('C1CC'); 173s -ERROR: findMCS: could not create molecule from SMILES 'C1CC' 173s -CONTEXT: SQL function "fmcs_smiles" statement 1 173s +ERROR: function fmcs(unknown) does not exist 173s +LINE 1: select fmcs('C1CC'); 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s diff -U3 /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/query.out /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/query.out 173s --- /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/query.out 2023-12-05 19:34:32.000000000 +0000 173s +++ /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/query.out 2024-11-14 03:50:59.470928308 +0000 173s @@ -16,11 +16,10 @@ 173s M V30 END SGROUP 173s M V30 END CTAB 173s M END'), '{"setGenericQueryFromProperties": true, "adjustDegree":false}') <<@ 'c1c(OF)cccc1'; 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: function mol_from_ctab(unknown) does not exist 173s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s select mol_adjust_query_properties(mol_from_ctab('alkquery.mol 173s Generated by WebMolKit 173s 173s @@ -39,11 +38,10 @@ 173s M V30 END SGROUP 173s M V30 END CTAB 173s M END'), '{"setGenericQueryFromProperties": false, "adjustDegree":false}') <@ 'c1c(OF)cccc1'; 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: function mol_from_ctab(unknown) does not exist 173s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s select mol_adjust_query_properties(mol_from_ctab('alkquery.mol 173s Generated by WebMolKit 173s 173s @@ -62,11 +60,10 @@ 173s M V30 END SGROUP 173s M V30 END CTAB 173s M END'), '{"setGenericQueryFromProperties": true, "adjustDegree":false}') <<@ 'c1c(OF)cccc1'; 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: function mol_from_ctab(unknown) does not exist 173s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s select mol_adjust_query_properties(mol_from_ctab('alkquery.mol 173s Generated by WebMolKit 173s 173s @@ -85,8 +82,7 @@ 173s M V30 END SGROUP 173s M V30 END CTAB 173s M END'), '{"setGenericQueryFromProperties": false, "adjustDegree":false}') <@ 'c1c(OF)cccc1'; 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: function mol_from_ctab(unknown) does not exist 173s +LINE 1: select mol_adjust_query_properties(mol_from_ctab('alkquery.m... 173s + ^ 173s +HINT: No function matches the given name and argument types. You might need to add explicit type casts. 173s diff -U3 /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/xqm.out /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/xqm.out 173s --- /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/expected/xqm.out 2023-12-05 19:34:32.000000000 +0000 173s +++ /tmp/autopkgtest.lkQvpC/build.qWt/src/Code/PgSQL/rdkit/results/xqm.out 2024-11-14 03:50:59.498930521 +0000 173s @@ -1,432 +1,150 @@ 173s -- parsing and conversion to text 173s select mol_to_xqmol('Cc1n[nH]c(F)c1'::mol); 173s - mol_to_xqmol 173s ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 173s - { + 173s - "xqm_type": "3", + 173s - "tautomers": [ + 173s - { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMGQCgAAAADBAdAKAAAAAMDB2A4AAAAAwEDBkAoAAAAAwQJACAAAAABBkBoAAAAAwMBCwABAAECaAwCA2gMAwRoDAQFAAQGaAwGAWgMFAEAAAAFAQIDBAYXBAAAAAAAAAAW", + 173s - "smiles": "Cc1cc(F)[nH]n1" + 173s - }, + 173s - { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMGQCgAAAADBAdAOAAAAAMBAwdgKAAAAAMDBkAoAAAAAwQJACAAAAABBkBoAAAAAwMBCwABAAECaAwCA2gMAwRoDAQFAAQGaAwGAWgMFAEAAAAFAQIDBAYXBAAAAAAAAAAW", + 173s - "smiles": "Cc1cc(F)n[nH]1" + 173s - } + 173s - ], + 173s - "template": { + 173s - "pkl": "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",+ 173s - "smarts": "[#6]-[#6]1-,=,:[#7]:[#7]-,=,:[#6](-[#9])-,=,:[#6]-,=,:1" + 173s - }, + 173s - "modifiedAtoms": [ + 173s - "2", + 173s - "3" + 173s - ], + 173s - "modifiedBonds": [ + 173s - "1", + 173s - "3", + 173s - "5", + 173s - "6" + 173s - ] + 173s - } + 173s - 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select mol_to_xqmol('Cc1n[nH]c(F)c1'::mol); 173s + ^ 173s select mol_to_xqmol('COC |LN:1:1.3|'::mol); 173s - mol_to_xqmol 173s --------------------------------------------------------------------------------------------------------------------------------------------------------- 173s - { + 173s - "xqm_type": "2", + 173s - "mols": [ + 173s - { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAADAAAAAgAAAIABBgBoAAAAAAEDCAAoAAAAAAIGAGgAAAAAAQMLAAEAAQIAFwQAAAAAAAAAFg==", + 173s - "smiles": "COC" + 173s - }, + 173s - { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAEAAAAAwAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAgYAaAAAAAABAwsAAQABAgACAwAXBAAAAAAAAAAW", + 173s - "smiles": "COOC" + 173s - }, + 173s - { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAFAAAABAAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAggAKAAAAAACBgBoAAAAAAEDCwABAAECAAIDAAMEABcEAAAAAAAAABY=",+ 173s - "smiles": "COOOC" + 173s - } + 173s - ] + 173s - } + 173s - 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select mol_to_xqmol('COC |LN:1:1.3|'::mol); 173s + ^ 173s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 173s - mol_to_xqmol 173s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 173s - { + 173s - "xqm_type": "4", + 173s - "num_entries": "3", + 173s - "tautomerQueries": [ + 173s - { + 173s - "tautomers": [ + 173s - { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBoAAAAAAEDCAAoAAAAAAIGQCgAAAAABAdAKAAAAAMDBkBoAAAAAwMBB0A4AAAAAwEDBkBoAAAAAwMBCwABAAECAAIDSAwEAkgMAwVIDAYESAwFBkgMFAEAAAAFAgMFBgQXBAAAAAAAAAAW", + 173s - "smiles": "COc1cc[nH]n1" + 173s - }, + 173s - { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0A4AAAAAwEDBkBoAAAAAwMBB2AoAAAAAwMGQGgAAAADAwELAAEAAQIgAgNoDAQCaAwDBWgMBgRoDAUGaAwUAQAAAAUCAwUGBBcEAAAAAAAAABY=", + 173s - "smiles": "COc1ccn[nH]1" + 173s - } + 173s - ], + 173s - "template": { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBoAAAAAAEDCAAoAAAAAAIGQCgAAAAABAcQKAAAAAACGQ0AAABBdG9tQXRvbWljTnVtIRoHAAAAAAAAABwAKwZAaAAAAAMDAQcQKAAAAAACGQ0AAABBdG9tQXRvbWljTnVtIRoHAAAAAAAAABwAKwZAaAAAAAMDAQsAAQABAgACAxgAGRwAAABTaW5nbGVPckRvdWJsZU9yQXJvbWF0aWNCb25kIRoBAAAAAAAAABwAKwQCGAAZHAAAAFNpbmdsZU9yRG91YmxlT3JBcm9tYXRpY0JvbmQhGgEAAAAAAAAAHAArAwVIDAYEGAAZHAAAAFNpbmdsZU9yRG91YmxlT3JBcm9tYXRpY0JvbmQhGgEAAAAAAAAAHAArBQYYABkcAAAAU2luZ2xlT3JEb3VibGVPckFyb21hdGljQm9uZCEaAQAAAAAAAAAcACsXBAAAAAAAAAAW", + 173s - "smarts": "[#6]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 173s - }, + 173s - "modifiedAtoms": [ + 173s - "3", + 173s - "5" + 173s - ], + 173s - "modifiedBonds": [ + 173s - "2", + 173s - "3", + 173s - "5", + 173s - "6" + 173s - ] + 173s - }, + 173s - { + 173s - "tautomers": [ + 173s - { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAIAAAACAAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAgZAKAAAAAAEB0AoAAAAAwMGQGgAAAADAwEHQDgAAAADAQMGQGgAAAADAwELAAEAAQIAAgMAAwRIDAUDSAwEBkgMBwVIDAYHSAwUAQAAAAUDBAYHBRcEAAAAAAAAABY=", + 173s - "smiles": "COOc1cc[nH]n1" + 173s - }, + 173s - { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAIAAAACAAAAIABBgBgAAAAAQMIACAAAAACCAAoAAAAAwIGQCgAAAADBAdAOAAAAAMBAwZAaAAAAAMDAQdgKAAAAAMDBkBoAAAAAwMBCwABAAECAAIDIAMEaAwFA2gMBAZoDAcFaAwGB2gMFAEAAAAFAwQGBwUXBAAAAAAAAAAW", + 173s - "smiles": "COOc1ccn[nH]1" + 173s - } + 173s - ], + 173s - "template": { + 173s - "pkl": "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", + 173s - "smarts": "[#6]-[#8]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 173s - }, + 173s - "modifiedAtoms": [ + 173s - "4", + 173s - "6" + 173s - ], + 173s - "modifiedBonds": [ + 173s - "3", + 173s - "4", + 173s - "6", + 173s - "7" + 173s - ] + 173s - }, + 173s - { + 173s - "tautomers": [ + 173s - { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAJAAAACQAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAggAKAAAAAACBkAoAAAAAAQHQCgAAAADAwZAaAAAAAMDAQdAOAAAAAMBAwZAaAAAAAMDAQsAAQABAgACAwADBAAEBUgMBgRIDAUHSAwIBkgMBwhIDBQBAAAABQQFBwgGFwQAAAAAAAAAFg==", + 173s - "smiles": "COOOc1cc[nH]n1" + 173s - }, + 173s - { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAJAAAACQAAAIABBgBgAAAAAQMIACAAAAACCAAgAAAAAggAKAAAAAMCBkAoAAAAAwQHQDgAAAADAQMGQGgAAAADAwEHYCgAAAADAwZAaAAAAAMDAQsAAQABAgACAwADBCAEBWgMBgRoDAUHaAwIBmgMBwhoDBQBAAAABQQFBwgGFwQAAAAAAAAAFg==", + 173s - "smiles": "COOOc1ccn[nH]1" + 173s - } + 173s - ], + 173s - "template": { + 173s - "pkl": "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",+ 173s - "smarts": "[#6]-[#8]-[#8]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 173s - }, + 173s - "modifiedAtoms": [ + 173s - "5", + 173s - "7" + 173s - ], + 173s - "modifiedBonds": [ + 173s - "4", + 173s - "5", + 173s - "7", + 173s - "8" + 173s - ] + 173s - } + 173s - ] + 173s - } + 173s - 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 173s + ^ 173s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false); 173s - mol_to_xqmol 173s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 173s - { + 173s - "xqm_type": "3", + 173s - "tautomers": [ + 173s - { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0AoAAAAAwMHQDgAAAADAQMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 173s - "smiles": "COc1cc[nH]n1 |LN:1:1.3|" + 173s - }, + 173s - { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0A4AAAAAwEDB2AoAAAAAwMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 173s - "smiles": "COc1ccn[nH]1 |LN:1:1.3|" + 173s - } + 173s - ], + 173s - "template": { + 173s - "pkl": "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",+ 173s - "smarts": "[#6]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1 |LN:1:1.3|" + 173s - }, + 173s - "modifiedAtoms": [ + 173s - "3", + 173s - "4" + 173s - ], + 173s - "modifiedBonds": [ + 173s - "2", + 173s - "4", + 173s - "5", + 173s - "6" + 173s - ] + 173s - } + 173s - 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false); 173s + ^ 173s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, true, false); 173s - mol_to_xqmol 173s --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 173s - { + 173s - "xqm_type": "2", + 173s - "mols": [ + 173s - { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBoAAAAAAEDCAAoAAAAAAIGQCgAAAAABAdAKAAAAAMDBkBoAAAAAwMBB0A4AAAAAwEDBkBoAAAAAwMBCwABAAECAAIDSAwEAkgMAwVIDAYESAwFBkgMFwQAAAAAAAAAFg==", + 173s - "smiles": "COc1cc[nH]n1" + 173s - }, + 173s - { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAIAAAACAAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAgZAKAAAAAAEB0AoAAAAAwMGQGgAAAADAwEHQDgAAAADAQMGQGgAAAADAwELAAEAAQIAAgMAAwRIDAUDSAwEBkgMBwVIDAYHSAwXBAAAAAAAAAAW", + 173s - "smiles": "COOc1cc[nH]n1" + 173s - }, + 173s - { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAJAAAACQAAAIABBgBoAAAAAAEDCAAoAAAAAAIIACgAAAAAAggAKAAAAAACBkAoAAAAAAQHQCgAAAADAwZAaAAAAAMDAQdAOAAAAAMBAwZAaAAAAAMDAQsAAQABAgACAwADBAAEBUgMBgRIDAUHSAwIBkgMBwhIDBcEAAAAAAAAABY=",+ 173s - "smiles": "COOOc1cc[nH]n1" + 173s - } + 173s - ] + 173s - } + 173s - 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, true, fal... 173s + ^ 173s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, false); 173s - mol_to_xqmol 173s ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 173s - { + 173s - "xqm_type": "1", + 173s - "mol": { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0AoAAAAAwMHQDgAAAADAQMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=",+ 173s - "smiles": "COc1cc[nH]n1" + 173s - } + 173s - } + 173s - 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, fa... 173s + ^ 173s select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, false, true); 173s - mol_to_xqmol 173s ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 173s - { + 173s - "xqm_type": "1", + 173s - "mol": { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZQKAAAAAMEGQcAAABBdG9tQW5kHhwCDQAAAEF0b21BdG9taWNOdW0hGgYAAAAAAAAAHAASAAAAQXRvbUV4cGxpY2l0RGVncmVlIRoDAAAAAAAAABwAKwdQKAAAAAMDGQcAAABBdG9tQW5kHhwCDQAAAEF0b21BdG9taWNOdW0hGgcAAAAAAAAAHAASAAAAQXRvbUV4cGxpY2l0RGVncmVlIRoCAAAAAAAAABwAKwdQOAAAAAMBAxkHAAAAQXRvbUFuZB4cAg0AAABBdG9tQXRvbWljTnVtIRoHAAAAAAAAABwAEgAAAEF0b21FeHBsaWNpdERlZ3JlZSEaAgAAAAAAAAAcACsGUGgAAAADAwEZBwAAAEF0b21BbmQeHAINAAAAQXRdpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 173s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 173s vbUF0b21pY051bSEaBgAAAAAAAAAcABIAAABBdG9tRXhwbGljaXREZWdyZWUhGgIAAAAAAAAAHAArBlBoAAAAAwMBGQcAAABBdG9tQW5kHhwCDQAAAEF0b21BdG9taWNOdW0hGgYAAAAAAAAAHAASAAAAQXRvbUV4cGxpY2l0RGVncmVlIRoCAAAAAAAAABwAKwsAAQABAiACA2gMAwRoDAQFaAwFBmgMBgJoDBQBAAAABQIDBAUGFwQAAAAAAAAAFg==",+ 173s - "smarts": "[#6]-[#8]-[#6&D3]1:[#7&D2]:[#7&D2]:[#6&D2]:[#6&D2]:1" + 173s - } + 173s - } + 173s - 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol, false, fa... 173s + ^ 173s -- substructure searching 173s select 'Cc1[nH]nc(F)c1'::mol @> mol_to_xqmol('Cc1n[nH]c(F)c1'::mol); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'Cc1[nH]nc(F)c1'::mol @> mol_to_xqmol('Cc1n[nH]c(F)c1... 173s + ^ 173s select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH]c(F)c1'::mol)); 173s - substruct 173s ------------ 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH... 173s + ^ 173s select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH]c(F)n1'::mol)); 173s - substruct 173s ------------ 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select substruct('Cc1[nH]nc(F)c1'::mol,mol_to_xqmol('Cc1n[nH... 173s + ^ 173s select substruct('COC'::mol,'COC |LN:1:1.3|'::mol); 173s - substruct 173s ------------ 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select substruct('COC'::mol,'COC |LN:1:1.3|'::mol); 173s + ^ 173s select substruct('COC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 173s - substruct 173s ------------ 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select substruct('COC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::m... 173s + ^ 173s select substruct('COOC'::mol,'COC |LN:1:1.3|'::mol); 173s - substruct 173s ------------ 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select substruct('COOC'::mol,'COC |LN:1:1.3|'::mol); 173s + ^ 173s select substruct('COOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 173s - substruct 173s ------------ 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select substruct('COOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::... 173s + ^ 173s select substruct('COOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 173s - substruct 173s ------------ 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select substruct('COOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|':... 173s + ^ 173s select substruct('COOOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'::mol)); 173s - substruct 173s ------------ 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select substruct('COOOOC'::mol,mol_to_xqmol('COC |LN:1:1.3|'... 173s + ^ 173s select 'COc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...'COc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 173s + ^ 173s select 'COc1[n][nH]cc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...Oc1[n][nH]cc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 173s + ^ 173s select 'COOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...COOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 173s + ^ 173s select 'COOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...OOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 173s + ^ 173s select 'COOOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...OOOc1[nH]ncc1'@>mol_to_xqmol('COC1=NNC=C1 |LN:1:1.3|'::mol); 173s + ^ 173s -- edge cases and error handling 173s select mol_to_xqmol('C1'::mol); 173s -ERROR: could not create molecule from SMILES 'C1' 173s +ERROR: type "mol" does not exist 173s LINE 1: select mol_to_xqmol('C1'::mol); 173s - ^ 173s + ^ 173s select mol_to_xqmol('c1cc1'::mol); 173s -ERROR: MolToXQMol: Can't kekulize mol. Unkekulized atoms: 0 1 2 173s +ERROR: type "mol" does not exist 173s +LINE 1: select mol_to_xqmol('c1cc1'::mol); 173s + ^ 173s select mol_to_xqmol('COC1=NNC=C1'::mol); 173s - mol_to_xqmol 173s ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 173s - { + 173s - "xqm_type": "3", + 173s - "tautomers": [ + 173s - { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0AoAAAAAwMHQDgAAAADAQMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 173s - "smiles": "COc1cc[nH]n1" + 173s - }, + 173s - { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAHAAAABwAAAIABBgBgAAAAAQMIACgAAAADAgZAKAAAAAMEB0A4AAAAAwEDB2AoAAAAAwMGQGgAAAADAwEGQGgAAAADAwELAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYCaAwUAQAAAAUCAwQFBhcEAAAAAAAAABY=", + 173s - "smiles": "COc1ccn[nH]1" + 173s - } + 173s - ], + 173s - "template": { + 173s - "pkl": "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",+ 173s - "smarts": "[#6]-[#8]-[#6]1-,=,:[#7]:[#7]-,=,:[#6]-,=,:[#6]-,=,:1" + 173s - }, + 173s - "modifiedAtoms": [ + 173s - "3", + 173s - "4" + 173s - ], + 173s - "modifiedBonds": [ + 173s - "2", + 173s - "4", + 173s - "5", + 173s - "6" + 173s - ] + 173s - } + 173s - 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select mol_to_xqmol('COC1=NNC=C1'::mol); 173s + ^ 173s select 'CCOC1=NNC=C1'::mol@>mol_to_xqmol('COC1=NNC=C1'::mol); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'CCOC1=NNC=C1'::mol@>mol_to_xqmol('COC1=NNC=C1'::mol)... 173s + ^ 173s select mol_to_xqmol('CCCC'::mol); 173s - mol_to_xqmol 173s ----------------------------------------------------------------------------------------------------------------------------------------- 173s - { + 173s - "xqm_type": "1", + 173s - "mol": { + 173s - "pkl": "776t3gAAAAAPAAAAAAAAAAAAAAAEAAAAAwAAAIABBgBgAAAAAQMGAGAAAAACAgYAYAAAAAICBgBgAAAAAQMLAAEAAQIAAgMAFAAAAAAXBAAAAAAAAAAW",+ 173s - "smiles": "CCCC" + 173s - } + 173s - } + 173s - 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select mol_to_xqmol('CCCC'::mol); 173s + ^ 173s select 'CCCCOC'::mol@>mol_to_xqmol('CCCC'::mol); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'CCCCOC'::mol@>mol_to_xqmol('CCCC'::mol); 173s + ^ 173s -- interaction with the generic groups 173s select 'COC1=NNC(CC)=C1'::mol @>> mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 173s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'COC1=NNC(CC)=C1'::mol @>> mol_adjust_query_propertie... 173s + ^ 173s select 'COC1=NNC(C=C)=C1'::mol @>> mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 173s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}'); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'COC1=NNC(C=C)=C1'::mol @>> mol_adjust_query_properti... 173s + ^ 173s select 'COC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 173s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'COC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_qu... 173s + ^ 173s select 'COC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 173s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'COC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_q... 173s + ^ 173s select 'COOC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 173s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'COOC1=NNC(CC)=C1'::mol @>> mol_to_xqmol(mol_adjust_q... 173s + ^ 173s select 'COOC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_query_properties('COC1=NNC(*)=C1 |$;;;;;;AEL_p;$,LN:1:1.3|'::mol, 173s '{"makeDummiesQueries":true, "setGenericQueryFromProperties": true}')); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'COOC1=NNC(C=C)=C1'::mol @>> mol_to_xqmol(mol_adjust_... 173s + ^ 173s -- problems we've encountered 173s 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); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: ...ect 'CCOC(=O)c1cc2n(n1)C(C(=O)O)Nc1cc(Cl)ccc1-2'::mol @> mol... 173s + ^ 173s -- link nodes and variable attachment points 173s select 'Cc1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 173s Mrv2305 09052314502D 173s @@ -466,11 +184,9 @@ 173s M V30 END BOND 173s M V30 END CTAB 173s M END')); 173s - ?column? 173s ----------- 173s - t 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'Cc1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_... 173s + ^ 173s select 'c1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_ctab('qry 173s Mrv2305 09052314502D 173s 173s @@ -509,8 +225,6 @@ 173s M V30 END BOND 173s M V30 END CTAB 173s M END')); 173s - ?column? 173s ----------- 173s - f 173s -(1 row) 173s - 173s +ERROR: type "mol" does not exist 173s +LINE 1: select 'c1ccnc2nc(CN)[nH]c12'::mol@>>mol_to_xqmol(mol_from_c... 173s + ^ 173s ### End 17 installcheck (FAILED with exit code 1) ### 174s autopkgtest [03:51:00]: test installcheck: -----------------------] 174s autopkgtest [03:51:00]: test installcheck: - - - - - - - - - - results - - - - - - - - - - 174s installcheck FAIL non-zero exit status 1 175s autopkgtest [03:51:01]: @@@@@@@@@@@@@@@@@@@@ summary 175s installcheck FAIL non-zero exit status 1 179s nova [W] Using flock in prodstack6-ppc64el 179s flock: timeout while waiting to get lock 179s Creating nova instance adt-plucky-ppc64el-rdkit-20241114-034806-juju-7f2275-prod-proposed-migration-environment-20-1e66c34c-6181-4e7f-a5a0-64922f73e2a4 from image adt/ubuntu-plucky-ppc64el-server-20241113.img (UUID 0c5715b6-5cca-4485-b8bf-b85dfd917a5f)...