Commits

Anonymous committed 41ba0c8

Wrong argument order. Now fixed.

Comments (0)

Files changed (3)

 recursive-include sample_files README
 
 
+include benchmark/README
+include benchmark/README.benchmarks
+include benchmark/mcsbench.py
+include benchmark/chembl13_knearest_2.smi
+include benchmark/chembl13_knearest_2.mcsb
+include benchmark/chembl13_knearest_2.fmcs.mcsb_out
+
+
 include COPYING
 include CHANGELOG
 include TODO
     
 
 # Convert a subgraph into a SMILES
-def make_fragment_smiles(mcs, outfile, mol, subgraph, args=None):
+def make_fragment_smiles(mcs, mol, subgraph, args=None):
     fragment = subgraph_to_fragment(mol, subgraph)
     new_smiles = Chem.MolToSmiles(fragment)
     return "%s %s\n" % (new_smiles, mol.GetProp("_Name"))
       description="Find a maximum common substructure from a set of structures using RDKit",
       author="Andrew Dalke",
       author_email="dalke@dalkescientific.com",
+      url="https://bitbucket.org/dalke/fmcs/",
       py_modules=["fmcs"],
       scripts=["fmcs"],
       )