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?
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.
Andrew
da...@dalkescientific.com
