On Tue, Jan 28, 2014 at 2:49 AM, Igor Filippov <[email protected]> wrote: > I noticed that if I convert mol to inchi and then back to mol in quite a few > cases > the stereochemistry information gets lost. Is it something that is handled > completely by InChI library > or is RDKit not reading the mols produced from InChI correctly?
I can't say what is the situation with RDKit, but it is also my experience with inchi not being able to roundtrip back to mol. This seems dependent on the options used, and it gets much worse with tautomeric options KET and 15T [1] [1] https://sourceforge.net/mailarchive/message.php?msg_id=30885294 -- Gianluca Sforna http://morefedora.blogspot.com http://identi.ca/giallu - http://twitter.com/giallu ------------------------------------------------------------------------------ WatchGuard Dimension instantly turns raw network data into actionable security intelligence. It gives you real-time visual feedback on key security issues and trends. Skip the complicated setup - simply import a virtual appliance and go from zero to informed in seconds. http://pubads.g.doubleclick.net/gampad/clk?id=123612991&iu=/4140/ostg.clktrk _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
