Mercurial > repos > bgruening > openbabel_remove_protonation_state

comparison test-data/split2.pdbqt @ 9:0bf5331f62ef draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
author bgruening
date Thu, 22 Aug 2019 10:31:29 -0400
parents
children bf4e668b6690
comparison
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8:adc3b24c083f 9:0bf5331f62ef
1 REMARK Name =
2 REMARK 3 active torsions:
3 REMARK status: ('A' for Active; 'I' for Inactive)
4 REMARK 1 A between atoms: C_2 and O_4
5 REMARK 2 A between atoms: O_4 and C_5
6 REMARK 3 A between atoms: C_10 and C_11
7 REMARK x y z vdW Elec q Type
8 REMARK _______ _______ _______ _____ _____ ______ ____
9 ROOT
10 ATOM 1 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.149 A
11 ATOM 2 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.038 A
12 ATOM 3 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.003 A
13 ATOM 4 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A
14 ATOM 5 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.004 A
15 ATOM 6 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.049 A
16 ENDROOT
17 BRANCH 6 7
18 ATOM 7 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.076 C
19 ATOM 8 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.544 OA
20 ATOM 9 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.544 OA
21 ENDBRANCH 6 7
22 BRANCH 1 10
23 ATOM 10 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.424 OA
24 BRANCH 10 12
25 ATOM 11 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.122 C
26 ATOM 12 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.322 C
27 ATOM 13 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.250 OA
28 ENDBRANCH 10 12
29 ENDBRANCH 1 10
30 TORSDOF 3