Mercurial > repos > bgruening > ctb_rdkit_descriptors

comparison rdkit_descriptors.py @ 2:81233a9053f5 draft

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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
comparison
equal deleted inserted replaced
1:7b3e535f905b 2:81233a9053f5
63 supplier = get_supplier( args.infile, format = 'inchi' ) 63 supplier = get_supplier( args.infile, format = 'inchi' )
64 64
65 functions = get_rdkit_descriptor_functions() 65 functions = get_rdkit_descriptor_functions()
66 66
67 if args.header: 67 if args.header:
68 args.outfile.write( '%s\n' % '\t'.join( [name for name, f in functions] ) ) 68 args.outfile.write( '%s\n' % '\t'.join( ['MoleculeID'] + [name for name, f in functions] ) )
69 69
70 for mol in supplier: 70 for mol in supplier:
71 if not mol: 71 if not mol:
72 continue 72 continue
73 descs = descriptors( mol, functions ) 73 descs = descriptors( mol, functions )
74 molecule_id = mol.GetProp("_Name") 74 molecule_id = mol.GetProp("_Name")
75 args.outfile.write( "%s\n" % '\t'.join( [molecule_id]+ [str(res) for name, res in descs] ) ) 75 args.outfile.write( "%s\n" % '\t'.join( [molecule_id]+ [str(round(res, 6)) for name, res in descs] ) )
76 76