Mercurial > repos > bgruening > prepare_ligands_for_docking

annotate test-data/split2.pdbqt @ 3:015ccbd1ad68 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit cda909c5e0b88fa3d12abe43fc72b8dd0729417a"
author bgruening
date Thu, 09 Apr 2020 10:10:31 -0400
parents 2ba07316c7e0
children de4c80d17527
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2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
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1 REMARK Name =
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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2 REMARK 3 active torsions:
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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3 REMARK status: ('A' for Active; 'I' for Inactive)
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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4 REMARK 1 A between atoms: C_2 and O_4
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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5 REMARK 2 A between atoms: O_4 and C_5
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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6 REMARK 3 A between atoms: C_10 and C_11
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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7 REMARK x y z vdW Elec q Type
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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8 REMARK _______ _______ _______ _____ _____ ______ ____
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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9 ROOT
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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10 ATOM 1 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.149 A
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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11 ATOM 2 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.038 A
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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12 ATOM 3 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.003 A
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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13 ATOM 4 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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14 ATOM 5 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.004 A
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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15 ATOM 6 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.049 A
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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16 ENDROOT
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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17 BRANCH 6 7
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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18 ATOM 7 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.076 C
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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19 ATOM 8 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.544 OA
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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20 ATOM 9 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.544 OA
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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21 ENDBRANCH 6 7
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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22 BRANCH 1 10
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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23 ATOM 10 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.424 OA
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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24 BRANCH 10 12
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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25 ATOM 11 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.122 C
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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26 ATOM 12 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.322 C
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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27 ATOM 13 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.250 OA
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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28 ENDBRANCH 10 12
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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29 ENDBRANCH 1 10
2ba07316c7e0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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30 TORSDOF 3