RDCode: SubstructUtils.h Source File

00001 //
00002 //  Copyright (C) 2003-2006 Greg Landrum and Rational Discovery LLC
00003 //
00004 //   @@ All Rights Reserved  @@
00005 //
00006 #ifndef _RD_SUBSTRUCT_UTILS_H_
00007 #define _RD_SUBSTRUCT_UTILS_H_
00008 
00009 #include "SubstructMatch.h"
00010 
00011 class ARGEdit;
00012 namespace RDKit{
00013   class Atom;
00014   class Bond;
00015   class ROMol;
00016   
00017   bool atomCompat(Atom const *a1,Atom const *a2);
00018   bool chiralAtomCompat(Atom const *a1,Atom const *a2);
00019   bool bondCompat(Bond const *b1,Bond const *b2);
00020   void MolToVFGraph(const ROMol &mol,ARGEdit *vgEd);
00021   bool substructVisitor(int n, node_id ni1[],node_id ni2[],void *mvp);
00022   bool substructHeadVisitor(int n, node_id ni1[],node_id ni2[],void *mvp);
00023   double toPrime(const MatchVectType &v);
00024   void removeDuplicates(std::vector<MatchVectType> &v);
00025 
00026 }
00027 
00028 
00029 #endif