On Wed, May 9, 2012 at 1:27 PM, Andrew Dalke <[email protected]> wrote: > On May 9, 2012, at 12:59 PM, Greg Landrum wrote: >> I added one for creating a mol block for one of the pubchem molecules. >> The kekulization of fullerenes isn't in yet. > > Sorry! I saw you had added several new bug reports and figured that > you had gone ahead and added all of them. > > I've just added the kekulization one.
The problem arose because the kekulization procedure was using a bond in the fullerene cage that should not have been considered as a candidate to be converted to a double bond (it was between two aromatic atoms, but was not itself aromatic). I just checked in a fix and test for this case. Please take a look and let me know if the code works for you. -greg ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
