Dear Hans, On Wed, Nov 23, 2011 at 12:06 PM, Hans De Winter <h...@silicos-it.com> wrote: > > RDKit 2011-09: > on line 31 of Data/BaseFeatures.fdef it says 'Atomtype ChalcAcceptor [o;+0]' > while the description in the line above says '# Removed aromatic sulfur from > ChalcAcceptor definition'. As such I guess line 31 should read: 'Atomtype > ChalcAcceptor [s;+0]'?
Nope, the change was to go from [o,s;+0] to [o;+0]. The idea is that aromatic sulfur isn't much of an acceptor. It was a while ago that we did the change so I don't remember the exact statistics, but the search through the Cambridge database was pretty conclusive about that. -greg ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-novd2d _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
