On May 31, 2010, at 8:26 AM, Thomas G. Kristensen wrote: > Hi all, > > Is it possible to generate molecule conformations in the CDK > framework?
No, there is no code for conformer generation. > I have been unable to find functionality for identifying > rotatable bonds and methods for rotating parts of molecules around > bonds in the CDK API. Hmm, not sure that there is an explicit method, but see the rotatable bonds descriptor to see how one might do it. ---------------------------------------------------- Rajarshi Guha | NIH Chemical Genomics Center http://www.rguha.net | http://ncgc.nih.gov ---------------------------------------------------- Q: What's purple and commutes? A: An abelian grape. ------------------------------------------------------------------------------ _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
