Mercurial > repos > bgruening > openbabel_remove_protonation_state

changeset 9:5b2ebc629be5 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
author bgruening
date Thu, 22 Aug 2019 10:21:18 -0400
parents fe39528c032e
children 35a7d2dbe673
files macros.xml test-data/split1.pdbqt test-data/split2.pdbqt
diffstat 3 files changed, 61 insertions(+), 1 deletions(-) [+]
line wrap: on
line diff
--- a/macros.xml	Fri May 10 07:41:53 2019 -0400
+++ b/macros.xml	Thu Aug 22 10:21:18 2019 -0400
@@ -1,5 +1,5 @@
 <macros>
-    <token name="@VERSION@">2.4.2</token>
+    <token name="@VERSION@">2.4.2.1</token>
 
     <xml name="requirements">
         <requirements>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split1.pdbqt	Thu Aug 22 10:21:18 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
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split2.pdbqt	Thu Aug 22 10:21:18 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