> follow-up on this. Over the last few days I was able to extend this to fully > validated MMFF94 minimization capability in Jmol with empirical rules. Here's > a summary of what I just checked in.
Great! > I think SMARTS was definitely the way to go on this. Well, I may co-opt your SMARTS back for Open Babel. ;-) > OK, I'm stumped. How does one get to Rule d? Does anyone know if this code > was ever tested? That clearly looks like a bug. I forwarded it to Tim, but I haven't heard back from him. Presumably the rule c should be an else if (…) instead of just an else. -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geo...@pitt.edu web: http://hutchison.chem.pitt.edu/ ------------------------------------------------------------------------------ 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/ _______________________________________________ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
