public static StringMolMap ParseMolQueryDefFile(string filename, bool standardize = true, string delimiter = "\t", string comment = "//", int nameColumn = 0, int smartsColumn = 1) { var queryDefs = new StringMolMap(); RDKFuncs.parseQueryDefFile(filename, queryDefs, standardize, delimiter, comment, (uint)nameColumn, (uint)smartsColumn); return(queryDefs); }
public static void AddRecursiveQueries(ROMol mol, StringMolMap queries, string propName) { RDKFuncs.addRecursiveQueries(mol, queries, propName); }