# HG changeset patch # User bgruening # Date 1566483732 14400 # Node ID 202e3a64859b63a3153e317806a600a7c3610cd4 # Parent 80d78559a5a33777d1b699d3daf02188ff043917 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" diff -r 80d78559a5a3 -r 202e3a64859b macros.xml --- a/macros.xml Fri May 10 08:00:36 2019 -0400 +++ b/macros.xml Thu Aug 22 10:22:12 2019 -0400 @@ -1,5 +1,5 @@ - 2.4.2 + 2.4.2.1 diff -r 80d78559a5a3 -r 202e3a64859b test-data/split1.pdbqt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split1.pdbqt Thu Aug 22 10:22:12 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 diff -r 80d78559a5a3 -r 202e3a64859b test-data/split2.pdbqt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split2.pdbqt Thu Aug 22 10:22:12 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