2009/2/17 Andrew Dalke <da...@dalkescientific.com>: > On Feb 17, 2009, at 9:18 AM, George Oakman wrote: >> Does someone know if I can assume that the canonical SMILES of >> RDKit are the same as the Open Babel ones?
You can assume they are not the same. No attempt has been made to make them consistent. > I wouldn't assume that without a lot of testing. My assumption > is that canonical SMILES generation is so implementation > sensitive that it's very unlikely two systems would do it the > same way unless that was a deliberate goal. > > Which I know wasn't the case with those two implementations. > > I think also that RDKit pays more attention to handling > stereochemistry than OpenBabel. > >> Am I doing something wrong in responding to the mailing list, it >> looks like all my answers are logged as a separate message as >> oposed to being logged in the same thread - please let me know, I >> don't want to make it all untidy! > > I don't use a threaded mail reader so I can't tell. I use Gmail and everything is nicely threaded. > Andrew > da...@dalkescientific.com > > > > ------------------------------------------------------------------------------ > Open Source Business Conference (OSBC), March 24-25, 2009, San Francisco, CA > -OSBC tackles the biggest issue in open source: Open Sourcing the Enterprise > -Strategies to boost innovation and cut costs with open source participation > -Receive a $600 discount off the registration fee with the source code: SFAD > http://p.sf.net/sfu/XcvMzF8H > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
