Dear Christian, Please send RDKit questions to the mailing list.
On Tue, Jun 29, 2010 at 10:10 AM, bouille <ambin...@wanadoo.fr> wrote: > > Thank you for the trick You're welcome. > Here an other error Probably I have to change the Cl valence > > 368630, [Br-].[Cl-][Co+3]123([Cl-])NCCN1.C(CN2)N3 This is more complicated. Organometallic species are not well described by SMILES; the SMILES here is not a correct description of the molecule. Obviously you can make whatever changes you want to the default valences of atoms in order to get the RDKit to read the molecule without errors, but you still will not be reading a correct molecule if the SMILES is wrong. Another thing to be aware of is that the 2D->3D conversion in the RDKit (which I think you are using) is not going to work correctly with many organometallic species. The toolkit is currently not well tested with organometallics. 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 Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
