On 10/19/10 2:20 AM, Fred Ludlow wrote: > One of the things I'd like to be able to do is component-level grouping, > which the SMARTS matcher currently doesn't do (e.g. "[N].[O]"). However, the > relevant entry on the bug tracker is here: > http://sourceforge.net/tracker/index.php?func=detail&aid=1155479&group_id=40728&atid=428743 > > <http://sourceforge.net/tracker/index.php?func=detail&aid=1155479&group_id=40728&atid=428743> > and there's a comment from ghutchis last year saying he should have some code > that does this fairly soon, so I guess this question is directed at Geoff: Is > this something that's stayed out because it's low priority or because it > turns out to be more difficult than anticipated?
Just a technical note about SMARTS: N.O and (N).(O) are different. In the first SMARTS, it can match any two carbons. In the second SMARTS, the carbons have to be in different components. So the first one would match both "CNO" and "CN.O", but the second one would only match "CN.O". The reason SMARTS doesn't do this now is because of a bug. There was a flaw in the basic algorithm that requires some significant reworking, and nobody has had time yet. Dot-disconnected SMARTS caused a segfault, so the workaround was to disallow them. Craig ------------------------------------------------------------------------------ Download new Adobe(R) Flash(R) Builder(TM) 4 The new Adobe(R) Flex(R) 4 and Flash(R) Builder(TM) 4 (formerly Flex(R) Builder(TM)) enable the development of rich applications that run across multiple browsers and platforms. Download your free trials today! http://p.sf.net/sfu/adobe-dev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
