From: Stefan Kuhn <stefan.kuhn@un...> - 2006-07-19 21:12:01
> > Then there is the SmilesGenerator which is able to create SMILES
> > containing stereo information from the 3D coordinates of the atoms us=
> > 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 pu=
> 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.=
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 Kuhn M. A.
Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de)
Z=FClpicher Str. 47, 50674 Cologne
Tel: +49(0)221-470-7428 Fax: +49 (0) 221-470-7786
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