Mercurial > repos > bgruening > openbabel_filter
diff test-data/split1.pdbqt @ 9:a9ea2eac7300 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
| author | bgruening |
|---|---|
| date | Thu, 22 Aug 2019 10:29:17 -0400 |
| parents | |
| children | ff2dd4b7d918 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split1.pdbqt Thu Aug 22 10:29:17 2019 -0400 @@ -0,0 +1,30 @@ +REMARK Name = +REMARK 3 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_4 +REMARK 2 A between atoms: O_4 and C_5 +REMARK 3 A between atoms: C_10 and C_11 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.149 A +ATOM 2 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.038 A +ATOM 3 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.003 A +ATOM 4 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.004 A +ATOM 6 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.049 A +ENDROOT +BRANCH 6 7 +ATOM 7 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.076 C +ATOM 8 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.544 OA +ATOM 9 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.544 OA +ENDBRANCH 6 7 +BRANCH 1 10 +ATOM 10 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.424 OA +BRANCH 10 12 +ATOM 11 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.122 C +ATOM 12 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.322 C +ATOM 13 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.250 OA +ENDBRANCH 10 12 +ENDBRANCH 1 10 +TORSDOF 3