From: Rajarshi G. <rg...@in...> - 2007-11-01 15:24:55
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Sounds good. But what about molecules like polycyclic aromatics? Would the new update mean that they would not be detected as aromatic? If so, that would not be very nice form a modeling point of view :( On Nov 1, 2007, at 11:07 AM, Egon Willighagen wrote: > Hi all, > > the new atom type detector (CDKAtomTypeMatcher) and the associated CDK > atom type list [1] are coming along quite nicely. Basically, I only > have to port the deduce bond order and saturate() code. There is a new > aromaticity detector and a new hydrogen adder. > > I already removed the old hydrogen adder, and want to remove the old > HueckelAromaticityDetector too. > > One advantage is that, after Christoph and I asked a QM expert, that > the aromaticity detection is restricted to ring systems of maximally > two rings. The reason is that beyond that, the aromaticity is not well > enough defined to be captured in deterministic rules. > > Consequently, the AllRingsFinder is no longer used, and the system > behaves much more performant. > > If no one objects and has good reasons... > > Egon > > 1.http://cdk.svn.sf.net/svnroot/cdk/trunk/cdk/src/org/openscience/ > cdk/config/data/cdk_atomtypes.xml > > > -- > ---- > http://chem-bla-ics.blogspot.com/ > > ---------------------------------------------------------------------- > --- > This SF.net email is sponsored by: Splunk Inc. > Still grepping through log files to find problems? Stop. > Now Search log events and configuration files using AJAX and a > browser. > Download your FREE copy of Splunk now >> http://get.splunk.com/ > _______________________________________________ > Cdk-devel mailing list > Cdk...@li... > https://lists.sourceforge.net/lists/listinfo/cdk-devel ------------------------------------------------------------------- Rajarshi Guha <rg...@in...> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- Entropy isn't what it used to be. |