Should you add H before calling Chem.AssignAtomChiralTagsFromStructure ? I tried the documentation but got no satisfaction on this particular question.
Thanks GREG, and happy monday! - Jean-Paul Ebejer Early Stage Researcher On 28 November 2011 15:14, Greg Landrum <[email protected]> wrote: > 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
