# HG changeset patch # User bgruening # Date 1367082927 14400 # Node ID 45b822b9d5225f866c2cc7284455a450a7aeee66 # Parent 764340994e7176e61f10d3fa461dbbe2f741b15b Uploaded diff -r 764340994e71 -r 45b822b9d522 rdkit_descriptors.py --- a/rdkit_descriptors.py Sat Apr 27 09:01:41 2013 -0400 +++ b/rdkit_descriptors.py Sat Apr 27 13:15:27 2013 -0400 @@ -7,6 +7,10 @@ import inspect def get_supplier( infile, format = 'smiles' ): + """ + Returns a generator over a SMILES or InChI file. Every element is of RDKit + molecule and has its original string as _Name property. + """ with open(infile) as handle: for line in handle: line = line.strip() @@ -22,6 +26,9 @@ def get_rdkit_descriptor_functions(): + """ + Returns all descriptor functions under the Chem.Descriptors Module as tuple of (name, function) + """ ret = [ (name, f) for name, f in inspect.getmembers( Descriptors ) if inspect.isfunction( f ) and not name.startswith( '_' ) ] ret.sort() return ret @@ -31,7 +38,6 @@ """ Calculates the descriptors of a given molecule. """ - for name, function in functions: yield (name, function( mol )) @@ -66,6 +72,6 @@ if not mol: continue descs = descriptors( mol, functions ) - name = mol.GetProp("_Name") - args.outfile.write( "%s\n" % '\t'.join( [name]+ [str(res) for name, res in descs] ) ) + molecule_id = mol.GetProp("_Name") + args.outfile.write( "%s\n" % '\t'.join( [molecule_id]+ [str(res) for name, res in descs] ) ) diff -r 764340994e71 -r 45b822b9d522 repository_dependencies.xml --- a/repository_dependencies.xml Sat Apr 27 09:01:41 2013 -0400 +++ b/repository_dependencies.xml Sat Apr 27 13:15:27 2013 -0400 @@ -1,4 +1,4 @@ - + diff -r 764340994e71 -r 45b822b9d522 tool_dependencies.xml --- a/tool_dependencies.xml Sat Apr 27 09:01:41 2013 -0400 +++ b/tool_dependencies.xml Sat Apr 27 13:15:27 2013 -0400 @@ -1,5 +1,5 @@ - +