> > Then there is the SmilesGenerator which is able to create SMILES > > containing stereo information from the 3D coordinates of the atoms using > > the class BondTools. > > I think the SMILES generator has a clever algorithm to deduce 3D atom > parities from 2D wedge bond enriched diagrams. This might better be put > into a separate class, so that it can be used independent from SMILES > generation too. They are. In org.openscience.cdk.geometry.BondTools you find the methods. See CDK news vol 2, p. 64 for details. Just to make this clear: It uses 2d coords and wedge bonds, no 3d coords. Algorithms for 3d coords would be great, still. Stefan -- Stefan Kuhn M. A. Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de) Zülpicher Str. 47, 50674 Cologne Tel: +49(0)221-470-7428 Fax: +49 (0) 221-470-7786 My public PGP key is available at http://pgp.mit.edu
------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys -- and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
