On Apr 11, 2013, at 10:10 AM, Quentin Delettre wrote: > I plan to use substructure search for around 1500 molecules versus 3000 small > fragments .. > I am quite new in the field and it's the occasion to compare programs and > libraries > that can do that. Can you provide me some links to papers that discuss and > compare > available tools ?
Pretty much every cheminformatics toolkit can do what you want. You most likely want to start with the Chemistry Toolkit Rosetta, specifically: http://ctr.wikia.com/wiki/Calculate_TPSA http://ctr.wikia.com/wiki/Unique_SMARTS_matches_against_a_SMILES_string For information about SMARTS, see http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html and the demo page at http://www.daylight.com/daycgi_tutorials/depictmatch.cgi Cheers, Andrew da...@dalkescientific.com ------------------------------------------------------------------------------ Precog is a next-generation analytics platform capable of advanced analytics on semi-structured data. The platform includes APIs for building apps and a phenomenal toolset for data science. Developers can use our toolset for easy data analysis & visualization. Get a free account! http://www2.precog.com/precogplatform/slashdotnewsletter _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
