cinfony/cinfony — pull request #3 by ssorgatem (2012-06-03 23:14:39+00:00)
Title: Miscellaneous commits

I've added InChI support to rdk.

Also, webel.readstring was returning a list instead of a Molecule when the format was inchikey and only one smiles was found. I understand that in some cases it may return more than one molecule in the list, but in my tests the lists always had a single element. Getting a list instead of a molecule was also unexpected by me, and it took me a while to figure out that the problem was that webel was not returning a Molecule... So I think that returning a list containing a single Molecule is not the most intuitive way. I've modified webel.py to return a Molecule if there's only one SMILES for that inchikey, else print a warning about it and return a list with all molecules.