On Mon, Oct 10, 2011 at 11:43 AM, Andrew Dalke <[email protected]> wrote: > On Oct 10, 2011, at 12:35 AM, Greg Landrum wrote: >> It's a bug in the error reporting: the smarts parser does some rewriting of >> the input (assigning those labels to recursive smarts so that common >> patterns are only matched once) and the error reporting is using that >> rewritten text instead of the input text in the error messages. > > Which led me to try out this invalid SMARTS pattern: > >>>> from rdkit import Chem >>>> mol = Chem.MolFromSmarts("[$(C)_100]") >>>> mol > <rdkit.Chem.rdchem.Mol object at 0x10208f280> >>>> mol.GetNumAtoms() > 1 >>>>
I *knew* you were going to do that. > :) :-) Technically it's an undocumented extension to SMARTS. I guess it's probably going to stay undocumented. -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. Business sense. IT sense. Common sense. http://p.sf.net/sfu/splunk-d2dcopy1 _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
