Hi all,
To get at the 2D coordinates for the atoms in a molecule, I'm using something like ROMol *mol = SmilesToMol(smiles); int confid = RDDepict::compute2DCoords(*mol); const Conformer &conf = mol->getConformer(confid); I can then fetch the atom coordinates using conf.getAtomPos. This is brilliant. Are there any known limitations issues with using compute2DCoords (I am particularly thinking of cis-trans and chiral challenges)? I have noticed that the distances betweem atoms comes back with a consistent 1.5. I was just wondering if there is a reason behind the 1.5 and if I can assume that this is static. Thanks, George. _________________________________________________________________ View your Twitter and Flickr updates from one place – Learn more! http://clk.atdmt.com/UKM/go/137984870/direct/01/
