diff test-data/split1.pdbqt @ 12:354c048550f7 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:37:04 -0400
parents 76bbd52058ab
children
line wrap: on
line diff
--- a/test-data/split1.pdbqt	Thu Apr 09 10:05:44 2020 -0400
+++ b/test-data/split1.pdbqt	Tue Jul 28 08:37:04 2020 -0400
@@ -7,24 +7,24 @@
 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      1  C   UNL     1       0.000   0.000   0.000  0.00  0.00    +0.000 A 
+ATOM      2  C   UNL     1       0.000   0.000   0.000  0.00  0.00    +0.000 A 
+ATOM      3  C   UNL     1       0.000   0.000   0.000  0.00  0.00    +0.000 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 
+ATOM      5  C   UNL     1       0.000   0.000   0.000  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1       0.000   0.000   0.000  0.00  0.00    +0.000 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
+ATOM      7  C   UNL     1       0.000   0.000   0.000  0.00  0.00    +0.000 C 
+ATOM      8  O   UNL     1       0.000   0.000   0.000  0.00  0.00    +0.000 OA
+ATOM      9  O   UNL     1       0.000   0.000   0.000  0.00  0.00    +0.000 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
+ATOM     10  O   UNL     1       0.000   0.000   0.000  0.00  0.00    +0.000 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
+ATOM     11  C   UNL     1       0.000   0.000   0.000  0.00  0.00    +0.000 C 
+ATOM     12  C   UNL     1       0.000   0.000   0.000  0.00  0.00    +0.000 C 
+ATOM     13  O   UNL     1       0.000   0.000   0.000  0.00  0.00    +0.000 OA
 ENDBRANCH  10  12
 ENDBRANCH   1  10
 TORSDOF 3