Mercurial > repos > bgruening > openbabel_spectrophore_search

annotate test-data/split1.pdbqt @ 13:9ce9f996b941 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 1fe240ef0064a1a4a66d9be1ccace53824280b75"
author bgruening
date Mon, 19 Oct 2020 14:41:00 +0000
parents afd14e10a318
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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63a121e6f224 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
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1 REMARK Name =
63a121e6f224 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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2 REMARK 3 active torsions:
63a121e6f224 "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)
63a121e6f224 "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
63a121e6f224 "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
63a121e6f224 "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
63a121e6f224 "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
63a121e6f224 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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8 REMARK _______ _______ _______ _____ _____ ______ ____
63a121e6f224 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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9 ROOT
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afd14e10a318 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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10 ATOM 1 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A
afd14e10a318 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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11 ATOM 2 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A
afd14e10a318 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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12 ATOM 3 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A
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63a121e6f224 "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
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afd14e10a318 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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14 ATOM 5 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A
afd14e10a318 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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15 ATOM 6 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A
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63a121e6f224 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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16 ENDROOT
63a121e6f224 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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17 BRANCH 6 7
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afd14e10a318 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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18 ATOM 7 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C
afd14e10a318 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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19 ATOM 8 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA
afd14e10a318 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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20 ATOM 9 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA
9
63a121e6f224 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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21 ENDBRANCH 6 7
63a121e6f224 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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22 BRANCH 1 10
12
afd14e10a318 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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23 ATOM 10 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA
9
63a121e6f224 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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24 BRANCH 10 12
12
afd14e10a318 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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25 ATOM 11 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C
afd14e10a318 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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26 ATOM 12 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C
afd14e10a318 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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27 ATOM 13 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA
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63a121e6f224 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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28 ENDBRANCH 10 12
63a121e6f224 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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29 ENDBRANCH 1 10
63a121e6f224 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
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30 TORSDOF 3