RDCode: SubstructUtils.h Source File

# 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
    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