one last question: On Wed, May 9, 2012 at 6:04 AM, Greg Landrum <[email protected]> wrote: > > 2) even after that's removed, there's a kekulization failure for your > molecule. I'm not quite sure what's causing this and, given the size > of the molecule, it's pretty difficult to look at it and figure out > what's going on. It's not being caused by the molecule size (I > verified this by adding a test case for a 2500 atom molecule that > needs to be kekulized... that works fine). > > A kekulization problem in something that comes from a mol2 file could > be pointing to an atom-typing problem (never that surprising from > mol2) or it could be a bug. Without a smaller molecule that shows the > same problem it's going to be difficult to narrow this down further.
Could this be due to the problem discussed on this thread? http://www.mail-archive.com/[email protected]/msg02100.html -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
