Mercurial > repos > bgruening > rdkit
diff rdkit_descriptors.py @ 1:45b822b9d522
Uploaded
| author | bgruening |
|---|---|
| date | Sat, 27 Apr 2013 13:15:27 -0400 |
| parents | 764340994e71 |
| children |
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--- 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] ) )
