Dear All, I am facing a problem in tanimoto scoring while comparing two molecules and would like to seek your advice on this:
I noticed that molecules such as Myristic acid and Palmitic acid have same similarity score of 1, when queried with Lauric acid. Open babel considers lauric acid as substructure of Myristic and Palmitic acid. I would like to differentiate between substructures by giving different score. I tried other fingerprints but they all return with same core. I am thinking of modifying Tanimoto score to other coefficient's like Kulczynski index or Russel index. Eventhough I am not an expert at programming, I can understand C, C++, Perl and Python languages. I would be grateful if any one can direct me to file that contains code for calculating tanimoto coefficient. (I am using openbabel 2.2.3 in Ubuntu OS) Please feel free to suggest better ways to score substructures. Thanks in Advance Chak ------------------------------------------------------------------------------ Special Offer-- Download ArcSight Logger for FREE (a $49 USD value)! Finally, a world-class log management solution at an even better price-free! Download using promo code Free_Logger_4_Dev2Dev. Offer expires February 28th, so secure your free ArcSight Logger TODAY! http://p.sf.net/sfu/arcsight-sfd2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
