Dear Christian, Please send RDKit questions to the mailing list, not directly to me.
2010/6/30 Christian de Bouillé <[email protected]>: > > From our web server with 11 million chemicals > basically unique, I would like to have > the 3D to compute some descriptors > > I do not need to compute each structure > > You recommand to use Chem.CanonSmiles > but it would be fine to include a boolean function > as for Chem.MolFromSmiles to raise the error I think what you are asking is how to find out if processing a molecule failed. Is that correct? The answer to that question is that Chem.MolFromSmiles() return None, so you can test like this: In [2]: from rdkit import Chem In [3]: m = Chem.MolFromSmiles('c1ccccc1') In [4]: m is None Out[4]: False In [5]: m = Chem.MolFromSmiles('c1cccc1') [20:58:28] Can't kekulize mol In [6]: m is None Out[6]: True If you are using Supplier (either an SDMolSupplier or a SmilesMolSupplier), you can just do: for mol in supplier: if mol is None: continue # do whatever else you want to do with the molecule here. Best Regards, -greg ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
