Dear Evgueni, On Wed, Oct 21, 2009 at 3:25 PM, Evgueni Kolossov <ekolos...@gmail.com> wrote: > > I do not quite understand how SubstructMatch function works - what will be > in vector matchVect which is <int, int> vector? is it Atomic matches?
It's a vector with information about the match: atom id in query : atom id in matched molecule > What is the simplest way to find substructures/superstructures/exact match > of query structure in the set of molecules? substructure: use SubstructMatch(mol,query,...) superstructure: use SubstructMatch(query,mol,...) exact match: use canonical SMILES -greg -greg ------------------------------------------------------------------------------ Come build with us! The BlackBerry(R) Developer Conference in SF, CA is the only developer event you need to attend this year. Jumpstart your developing skills, take BlackBerry mobile applications to market and stay ahead of the curve. Join us from November 9 - 12, 2009. Register now! http://p.sf.net/sfu/devconference _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
