Hi Andrew, Thanks for the ctr links, i already know them but forgot to check it. Thanks for the daylight links anyway !
I was more concerned about algorithms/implementation, pitfalls that could happen and performance. Le 11/04/2013 12:00, Andrew Dalke a écrit : > 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 ------------------------------------------------------------------------------ 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
