Mercurial > repos > bgruening > openbabel_remove_protonation_state

annotate test-data/ob_prepare_ligands1.pdbqt @ 12:bf4e668b6690 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:41:46 -0400
parents adc3b24c083f
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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8
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
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1 REMARK Name =
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
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2 REMARK 2 active torsions:
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
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3 REMARK status: ('A' for Active; 'I' for Inactive)
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
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4 REMARK 1 A between atoms: O_1 and C_2
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
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5 REMARK 2 A between atoms: C_6 and C_8
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
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6 REMARK x y z vdW Elec q Type
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
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7 REMARK _______ _______ _______ _____ _____ ______ ____
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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8 ROOT
12
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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9 ATOM 1 C UNL 1 -3.701 0.824 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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10 ATOM 2 N UNL 1 -3.701 -0.605 0.000 0.00 0.00 +0.000 NA
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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11 ATOM 3 C UNL 1 -2.491 -1.319 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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12 ATOM 4 N UNL 1 -2.506 -2.820 0.000 0.00 0.00 +0.000 N
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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13 ATOM 5 C UNL 1 -1.216 -3.585 0.000 0.00 0.00 +0.000 C
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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14 ATOM 6 C UNL 1 -1.233 -5.085 0.000 0.00 0.00 +0.000 C
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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15 ATOM 7 O UNL 1 -2.540 -5.820 0.000 0.00 0.00 +0.000 OA
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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16 ATOM 8 C UNL 1 -3.831 -5.055 0.000 0.00 0.00 +0.000 C
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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17 ATOM 9 C UNL 1 -3.813 -3.555 0.000 0.00 0.00 +0.000 C
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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18 ATOM 10 C UNL 1 -1.227 -0.605 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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19 ATOM 11 O UNL 1 0.000 -1.319 0.000 0.00 0.00 +0.000 OA
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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20 ATOM 12 C UNL 1 1.227 -0.605 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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21 ATOM 13 N UNL 1 2.473 -1.319 0.000 0.00 0.00 +0.000 NA
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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22 ATOM 14 C UNL 1 3.737 -0.605 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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23 ATOM 15 C UNL 1 3.737 0.824 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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24 ATOM 16 C UNL 1 2.473 1.539 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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25 ATOM 17 C UNL 1 1.227 0.824 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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26 ATOM 18 C UNL 1 -1.227 0.824 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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27 ATOM 19 N UNL 1 -2.491 1.539 0.000 0.00 0.00 +0.000 NA
8
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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28 ENDROOT
12
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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29 BRANCH 1 24
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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30 ATOM 20 C UNL 1 -7.602 1.560 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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31 ATOM 21 C UNL 1 -7.607 3.060 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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32 ATOM 22 C UNL 1 -6.310 3.814 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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33 ATOM 23 C UNL 1 -5.009 3.068 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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34 ATOM 24 C UNL 1 -5.004 1.568 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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35 ATOM 25 C UNL 1 -6.301 0.814 0.000 0.00 0.00 +0.000 A
8
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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36 BRANCH 20 26
12
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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37 ATOM 26 O UNL 1 -8.640 0.957 0.000 0.00 0.00 +0.000 OA
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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38 ATOM 27 H UNL 1 -9.453 1.423 0.000 0.00 0.00 +0.000 HD
8
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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39 ENDBRANCH 20 26
12
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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40 ENDBRANCH 1 24
8
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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41 TORSDOF 2