[Rdkit-discuss] fingerprint C++ sample code

Hi, Does anyone have a Daylight-like fingerprint example C++ source code that would be willing to share? Thanks, Gonzalo Colmenarejo, PhD Investigator Computational Structural Chemistry GlaxoSmithKline PTM Tres Cantos, 28760 Madrid, Spain

Re: [Rdkit-discuss] fingerprint C++ sample code

Dear Gonzalo, On Thu, Apr 12, 2012 at 1:14 PM, Gonzalo Colmenarejo-Sanchez gonzalo.2.colmenar...@gsk.com wrote: Hi, Does anyone have a Daylight-like fingerprint example C++ source code that would be willing to share? The RDKit function RDKFingerprintMol() can be used to generate a

[Rdkit-discuss] un-oneandahalfs

Hi all, (Sorry for another noob question) When creating a 2d depiction, or otherwise, is there a way to turn a carboxylate (with ONEANDAHALF bonds between the carbon and oxygens) into something with a carbonyl oxygen (DOUBLE) and a hydroxyl oxygen (SINGLE)? Cheers, Paul.