Hi JP, On Mon, Nov 28, 2011 at 2:53 PM, JP <[email protected]> wrote: > Is there a way from RDKIT to determine chirality from the actual > atom's x,y,z coordinates when reading in a Mol block (or an SDF > file)?
The function is Chem.AssignAtomChiralTagsFromStructure You call it after you get the molecule from the Supplier. > Also does RDKit ignore chirality set in the Atom block ? (Does all the > stereochemistry get read in from the bond block?) The atomic flags are parsed out, but nothing is done with them. This is consistent with the CTAB documentation: atom parity flags are ignored when molecules are read. -greg ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-novd2d _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
