[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 -- For Developers, A Lot Can Happen In A Second. Boundary is the first to Know...and Tell You. Monitor Your Applications in Ultra-Fine Resolution. Try it FREE! http://p.sf.net/sfu/Boundary-d2dvs2___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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 fingerprint that is, I believe, similar to the Daylight fingerprint. By default the function includes branched subgraphs instead of just linear paths, you can get closer to the Daylight fingerprint by calling RDKFingerprintMol with the branchedPaths argument set to false. The source is here, starting at line 110: http://rdkit.svn.sourceforge.net/viewvc/rdkit/trunk/Code/GraphMol/Fingerprints/Fingerprints.cpp?revision=2017view=markup Note: there's a lot of room for improvement in how the paths are hashed to actually set fingerprint bits. -greg -- For Developers, A Lot Can Happen In A Second. Boundary is the first to Know...and Tell You. Monitor Your Applications in Ultra-Fine Resolution. Try it FREE! http://p.sf.net/sfu/Boundary-d2dvs2 ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[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. -- For Developers, A Lot Can Happen In A Second. Boundary is the first to Know...and Tell You. Monitor Your Applications in Ultra-Fine Resolution. Try it FREE! http://p.sf.net/sfu/Boundary-d2dvs2 ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
