Mercurial > repos > bgruening > sucos_clustering

view test-data/cluster6.sdf @ 3:bd12f4b4c3a8 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/sucos commit 8542cbcae3ebed4cb9a6c20b1fabd418a6efb7e8"
author bgruening
date Sat, 28 Mar 2020 05:16:44 -0400
parents f80cfac80c53
children
line wrap: on
line source


     RDKit          3D

  8  8  0  0  0  0  0  0  0  0999 V2000
   43.2120    1.2010   21.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.0970    1.7030   22.0340 C   0  0  2  0  0  0  0  0  0  0  0  0
   41.2120    2.6840   21.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4260    2.9540   20.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.6930    2.1910   23.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2130    1.9390   23.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4930    1.6950   21.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1570    3.2440   21.9570 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  6
  4  3  2  0
  5  2  1  0
  6  5  1  0
  7  1  1  0
  7  6  1  0
  8  3  1  0
M  END
$$$$