Mercurial > repos > bgruening > ctb_rdkit_descriptors

diff rdkit_descriptors.py @ 2:81233a9053f5 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/rdkit commit 3372cca3d07562b643b8152d489dcbd2325acf4a
author bgruening
date Thu, 23 May 2019 18:56:48 -0400
parents 054d7b0de5c1
children 2d051db1f561
line wrap: on
line diff
--- a/rdkit_descriptors.py	Tue May 21 09:08:05 2019 -0400
+++ b/rdkit_descriptors.py	Thu May 23 18:56:48 2019 -0400
@@ -65,12 +65,12 @@
     functions = get_rdkit_descriptor_functions()
 
     if args.header:
-        args.outfile.write( '%s\n' % '\t'.join( [name for name, f in functions] ) )
+        args.outfile.write( '%s\n' % '\t'.join( ['MoleculeID'] + [name for name, f in functions] ) )
 
     for mol in supplier:
         if not mol:
             continue
         descs = descriptors( mol, functions )
         molecule_id = mol.GetProp("_Name")
-        args.outfile.write( "%s\n" % '\t'.join( [molecule_id]+ [str(res) for name, res in descs] ) )
+        args.outfile.write( "%s\n" % '\t'.join( [molecule_id]+ [str(round(res, 6)) for name, res in descs] ) )