> If it's commented out, then it works fine for these cases. I'm willing to give it a try.
> days)? Perhaps it's to correct ligand structures from the PDB where > all examples of this indicate COO-? If so, maybe the PDB cases are > better handled in the code using the molecular geometry...? I'm OK with that strategy. You're suggesting to add a method to pdbformat for "correctCarboxylateHybridization" correct? That shouldn't be too hard -- make sure hybridization is assigned already, then go through the SMARTS match and check for a real COO-. -Geoff ------------------------------------------------------------------------------ Beautiful is writing same markup. Internet Explorer 9 supports standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. Spend less time writing and rewriting code and more time creating great experiences on the web. Be a part of the beta today. http://p.sf.net/sfu/beautyoftheweb _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
