diff test-data/mol.pdb @ 8:a1c53f0533b0 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
author bgruening
date Wed, 17 Feb 2021 12:59:43 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/mol.pdb	Wed Feb 17 12:59:43 2021 +0000
@@ -0,0 +1,72 @@
+COMPND    CNCC(O)CCCc1ccccc1 
+AUTHOR    GENERATED BY OPEN BABEL 3.1.0
+HETATM    1  C   UNL     1       9.206   6.617  23.375  1.00  0.00           C  
+HETATM    2  N   UNL     1       9.288   5.239  22.843  1.00  0.00           N1+
+HETATM    3  C   UNL     1       9.901   4.245  23.787  1.00  0.00           C  
+HETATM    4  C   UNL     1       9.552   2.837  23.275  1.00  0.00           C  
+HETATM    5  O   UNL     1      10.280   2.666  22.057  1.00  0.00           O  
+HETATM    6  C   UNL     1       9.877   1.780  24.331  1.00  0.00           C  
+HETATM    7  C   UNL     1       9.398   0.387  23.922  1.00  0.00           C  
+HETATM    8  C   UNL     1      10.424  -0.687  24.293  1.00  0.00           C  
+HETATM    9  C   UNL     1      11.616  -0.605  23.380  1.00  0.00           C  
+HETATM   10  C   UNL     1      11.773  -1.516  22.327  1.00  0.00           C  
+HETATM   11  C   UNL     1      12.918  -1.487  21.533  1.00  0.00           C  
+HETATM   12  C   UNL     1      13.916  -0.552  21.786  1.00  0.00           C  
+HETATM   13  C   UNL     1      13.767   0.367  22.824  1.00  0.00           C  
+HETATM   14  C   UNL     1      12.623   0.342  23.620  1.00  0.00           C  
+HETATM   15  H   UNL     1       8.759   7.256  22.643  1.00  0.00           H  
+HETATM   16  H   UNL     1      10.189   6.970  23.605  1.00  0.00           H  
+HETATM   17  H   UNL     1       8.609   6.620  24.264  1.00  0.00           H  
+HETATM   18  H   UNL     1       9.849   5.259  21.991  1.00  0.00           H  
+HETATM   19  H   UNL     1       8.329   4.932  22.679  1.00  0.00           H  
+HETATM   20  H   UNL     1       9.504   4.384  24.771  1.00  0.00           H  
+HETATM   21  H   UNL     1      10.962   4.375  23.832  1.00  0.00           H  
+HETATM   22  H   UNL     1       8.505   2.722  23.087  1.00  0.00           H  
+HETATM   23  H   UNL     1      11.228   2.771  22.229  1.00  0.00           H  
+HETATM   24  H   UNL     1       9.401   2.052  25.249  1.00  0.00           H  
+HETATM   25  H   UNL     1      10.941   1.741  24.440  1.00  0.00           H  
+HETATM   26  H   UNL     1       9.242   0.370  22.864  1.00  0.00           H  
+HETATM   27  H   UNL     1       8.487   0.178  24.443  1.00  0.00           H  
+HETATM   28  H   UNL     1       9.974  -1.653  24.199  1.00  0.00           H  
+HETATM   29  H   UNL     1      10.746  -0.530  25.301  1.00  0.00           H  
+HETATM   30  H   UNL     1      11.037  -2.214  22.138  1.00  0.00           H  
+HETATM   31  H   UNL     1      13.025  -2.159  20.758  1.00  0.00           H  
+HETATM   32  H   UNL     1      14.769  -0.538  21.204  1.00  0.00           H  
+HETATM   33  H   UNL     1      14.504   1.066  23.003  1.00  0.00           H  
+HETATM   34  H   UNL     1      12.517   1.022  24.389  1.00  0.00           H  
+CONECT    1    2   15   16   17                                       
+CONECT    2    1    3   18   19                                       
+CONECT    3    2    4   20   21                                       
+CONECT    4    3    5    6   22                                       
+CONECT    5    4   23                                                 
+CONECT    6    4    7   24   25                                       
+CONECT    7    6    8   26   27                                       
+CONECT    8    7    9   28   29                                       
+CONECT    9    8   10   10   14                                       
+CONECT   10    9    9   11   30                                       
+CONECT   11   10   12   12   31                                       
+CONECT   12   11   11   13   32                                       
+CONECT   13   12   14   14   33                                       
+CONECT   14    9   13   13   34                                       
+CONECT   15    1                                                      
+CONECT   16    1                                                      
+CONECT   17    1                                                      
+CONECT   18    2                                                      
+CONECT   19    2                                                      
+CONECT   20    3                                                      
+CONECT   21    3                                                      
+CONECT   22    4                                                      
+CONECT   23    5                                                      
+CONECT   24    6                                                      
+CONECT   25    6                                                      
+CONECT   26    7                                                      
+CONECT   27    7                                                      
+CONECT   28    8                                                      
+CONECT   29    8                                                      
+CONECT   30   10                                                      
+CONECT   31   11                                                      
+CONECT   32   12                                                      
+CONECT   33   13                                                      
+CONECT   34   14                                                      
+MASTER        0    0    0    0    0    0    0    0   34    0   34    0
+END