SubstructUtils.h

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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 #include <boost/smart_ptr.hpp>
00011 
00012 #ifdef USE_VFLIB
00013 class ARGEdit;
00014 #endif
00015 
00016 namespace RDKit{
00017   class ROMol;
00018   class Atom;
00019   class Bond;
00020   typedef boost::shared_ptr<Atom>    ATOM_SPTR;
00021   typedef boost::shared_ptr<Bond>    BOND_SPTR;
00022   
00023   double toPrime(const MatchVectType &v);
00024   void removeDuplicates(std::vector<MatchVectType> &v);
00025 #ifdef USE_VFLIB
00026   bool atomCompat(const Atom *a1,const Atom *a2);
00027   bool chiralAtomCompat(const Atom *a1,const Atom *a2);
00028   bool bondCompat(const Bond *b1,const Bond *b2);
00029   void MolToVFGraph(const ROMol &mol,ARGEdit *vgEd);
00030   bool substructVisitor(int n, node_id ni1[],node_id ni2[],void *mvp);
00031   bool substructHeadVisitor(int n, node_id ni1[],node_id ni2[],void *mvp);
00032 #else
00033   bool atomCompat(const ATOM_SPTR a1,const ATOM_SPTR a2);
00034   bool chiralAtomCompat(const ATOM_SPTR a1,const ATOM_SPTR a2);
00035   bool bondCompat(const BOND_SPTR b1,const BOND_SPTR b2);
00036 #endif
00037 
00038 }
00039 
00040 
00041 #endif