On Oct 18, 2010, at 11:54 AM, Noel O'Boyle wrote: > The value of 12 is set by inspection of Daylight Depict output. The > assumption is that rings of size <= 12 cannot have a trans bond and > thus are implicitly cis. The value of 7 is from the InChI technical > manual. > > Any thoughts before I check it in? Should I hold off on merging this > until after the release?
Since this will definitely change the Canonical SMILES on a large number of molecules, this *MUST* be merged before the 2.3.0 release -- otherwise we break canonical ordering going from say 2.3.0 to 2.3.1 -- which seems like a Bad Idea(tm). -Geoff ------------------------------------------------------------------------------ Download new Adobe(R) Flash(R) Builder(TM) 4 The new Adobe(R) Flex(R) 4 and Flash(R) Builder(TM) 4 (formerly Flex(R) Builder(TM)) enable the development of rich applications that run across multiple browsers and platforms. Download your free trials today! http://p.sf.net/sfu/adobe-dev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
