# HG changeset patch # User bgruening # Date 1595323343 14400 # Node ID 73164cea9b603ea0cb9337e1d8694a91ab361808 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9" diff -r 000000000000 -r 73164cea9b60 macros.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Tue Jul 21 05:22:23 2020 -0400 @@ -0,0 +1,37 @@ + + 1.1.3 + + + im-pipelines + + + + + + + + + + + + + + + + + + @article{rdkit, + author = {Greg Landrum and others}, + title = {RDKit: Open-source cheminformatics}, + url = {http://www.rdkit.org} + } + + @article{im-pipelines, + author = {Tim Dudgeon and others}, + title = {InformaticsMatters pipeline components for cheminformatics and computational chemistry.}, + url = {https://github.com/InformaticsMatters/pipelines} + } + + + + diff -r 000000000000 -r 73164cea9b60 test-data/Kinase_inhibs.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ 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0 0 0 0 0 0 0 0 0 0 + 4.4187 1.7988 -1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0420 2.0666 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1551 0.7211 0.7953 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3978 0.1262 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2589 -1.3310 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9060 -1.7864 -0.2188 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8183 -1.2839 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2935 -1.9874 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6659 -1.7064 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2791 -0.5563 -0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6751 -0.7743 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5862 0.0917 -1.4687 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8768 -2.1649 -1.4847 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6290 -2.7568 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4886 -4.0032 -1.2368 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7304 0.7676 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4778 1.2117 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3183 2.4370 -0.3295 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9232 3.2127 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8798 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O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0445 -7.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4347 -6.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6418 -5.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4588 -4.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6629 -3.0890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4777 -2.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6909 -0.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5360 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1322 -0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1017 0.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4087 0.6930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2438 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7297 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5918 -1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0835 -2.6775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0862 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7221 -0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8635 1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3690 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6835 1.9830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7996 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9546 -2.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7236 -4.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6594 -5.1934 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3554 -4.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8174 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5686 -2.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8835 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0918 -2.7364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0686 -5.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8615 -6.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 16 22 1 0 + 22 23 1 0 + 15 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 1 0 + 26 28 2 0 + 28 29 1 0 + 29 30 2 0 + 24 30 1 0 + 30 31 1 0 + 12 31 1 0 + 31 32 2 0 + 9 32 1 0 + 7 33 1 0 + 33 34 2 0 + 4 34 1 0 +M END +> (36) +4297285 + +> (36) +OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1 + +$$$$ diff -r 000000000000 -r 73164cea9b60 test-data/sulfonyl_chloride.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/sulfonyl_chloride.sdf Tue Jul 21 05:22:23 2020 -0400 @@ -0,0 +1,30 @@ + + RDKit + + 12 12 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 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