RDKit: SubstructUtils.h Source File

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00001 //
00002 //  Copyright (C) 2003-2010 Greg Landrum and Rational Discovery LLC
00003 //
00004 //   @@ All Rights Reserved @@
00005 //  This file is part of the RDKit.
00006 //  The contents are covered by the terms of the BSD license
00007 //  which is included in the file license.txt, found at the root
00008 //  of the RDKit source tree.
00009 //
00010 #ifndef _RD_SUBSTRUCT_UTILS_H_
00011 #define _RD_SUBSTRUCT_UTILS_H_
00012 
00013 #include "SubstructMatch.h"
00014 #include <boost/smart_ptr.hpp>
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,unsigned int nAtoms);
00025   bool atomCompat(const ATOM_SPTR a1,const ATOM_SPTR a2);
00026   bool chiralAtomCompat(const ATOM_SPTR a1,const ATOM_SPTR a2);
00027   bool bondCompat(const BOND_SPTR b1,const BOND_SPTR b2);
00028 }
00029 
00030 
00031 #endif