Mercurial > repos > bgruening > openbabel_addh

diff test-data/ob_convert_on_CID2244.pdb @ 12:43167f164076 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:37:32 -0400
parents ada6daa717d2
children
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--- a/test-data/ob_convert_on_CID2244.pdb	Thu Apr 09 10:06:25 2020 -0400
+++ b/test-data/ob_convert_on_CID2244.pdb	Tue Jul 28 08:37:32 2020 -0400
@@ -1,5 +1,5 @@
 COMPND    2244 
-AUTHOR    GENERATED BY OPEN BABEL 2.3.90
+AUTHOR    GENERATED BY OPEN BABEL 3.1.0
 HETATM    1  O   UNL     1       3.732  -0.060   0.000  1.00  0.00           O  
 HETATM    2  O   UNL     1       6.330   1.440   0.000  1.00  0.00           O  
 HETATM    3  O   UNL     1       4.598   1.440   0.000  1.00  0.00           O  
@@ -23,16 +23,16 @@
 HETATM   21  H   UNL     1       6.330   2.060   0.000  1.00  0.00           H  
 CONECT    1    5   12                                                 
 CONECT    2   11   21                                                 
-CONECT    3   11                                                      
-CONECT    4   12                                                      
-CONECT    5    1    6    7                                            
-CONECT    6    5    8   11                                            
-CONECT    7    5    9   14                                            
-CONECT    8    6   10   15                                            
-CONECT    9    7   10   16                                            
-CONECT   10    8    9   17                                            
-CONECT   11    2    3    6                                            
-CONECT   12    1    4   13                                            
+CONECT    3   11   11                                                 
+CONECT    4   12   12                                                 
+CONECT    5    1    6    7    7                                       
+CONECT    6    5    8    8   11                                       
+CONECT    7    5    5    9   14                                       
+CONECT    8    6    6   10   15                                       
+CONECT    9    7   10   10   16                                       
+CONECT   10    8    9    9   17                                       
+CONECT   11    2    3    3    6                                       
+CONECT   12    1    4    4   13                                       
 CONECT   13   12   18   19   20                                       
 CONECT   14    7                                                      
 CONECT   15    8