> Dear Gwen, > > I am facing the same problem with the atomic descriptors in CDK. Partial > charge calculations take a longtime for some molecules before it returns > a value. > I tried your molecule ( > COC1=CC=C(c...@h]2n(C)C(=O)[...@h](C)NC(=O)[C@@H](C)NC(=O)[...@h]3cc4=cc=c(O)C(OC5=CC=C(C=C5)C(O)[...@h](N(C)C(=O)[...@h](C)NC2=O)C(=O)N3C)=C4)C=C1 > > ) for partial charge calculations and it took me more than 15 minutes to > return the partial charge values. > > I also noticed that polyaromatic molecules (fused aromatic rings) take > more than 10 minutes. This has something to do with the aromaticity > probably.
Could you send the source code that runs for 15 minutes to the list? It should be relatively easy to debug it, to find out where things stall. Mark ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
