I could go with the AcceptorsPlusFluorines() function option. Either way works for me.
Another thought I had that would likely required more work would be to allow the import of custom definitions. If I could import a set of SMARTS definitions, I could easily customize any pharmacophoric element without having to modify code. This would at least partially avoid the problem of custom definitions breaking upon public distribution as long as the custom definitions were included along with any distribution of code. -Kirk On Sat, Nov 1, 2008 at 12:34 AM, Greg Landrum <[email protected]>wrote: > On Wed, Oct 29, 2008 at 4:36 PM, Robert DeLisle <[email protected]> > wrote: > > Another 2 pence. Nik is clearly hijacking my thoughts. > > > > I had the same thoughts on fluoro - include a flag that would > allow/disallow > > counting fluorine at all, and reduce it to aromatic fluorine only. > > Ok, I can go along with this. I'm going to skip the flag to add > fluorine; if it's useful the "AcceptorsPlusFluorines" (or something) > descriptor can be added. > > > I opted > > to consider that I would modify the definition myself, but on further > > consideration that might be problematic if any of my code (or someone > > else's) becomes available for public consumption. Differing definitions > > might create problems with performance or interpretation. > > Agreed. > > I've modified the definition of hydrogen bond acceptors to: > HAcceptorSmarts = Chem.MolFromSmarts('[$([O,S;H1;v2]-[!$(*=[O,N,P,S])]),\ > $([O,S;H0;v2]),$([O,S;-]),\ > $([N;v3;!$(n-...@[o,N,P,S])]),\ > $([nH0,o,s;+0])\ > ]') > > This change was checked in as rev871. > > I am, of course, open to further discussion. :-) > > -greg > > ------------------------------------------------------------------------- > This SF.Net email is sponsored by the Moblin Your Move Developer's > challenge > Build the coolest Linux based applications with Moblin SDK & win great > prizes > Grand prize is a trip for two to an Open Source event anywhere in the world > http://moblin-contest.org/redirect.php?banner_id=100&url=/ > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
