RDCode: FeatTreeUtils.h Source File

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# FeatTreeUtils.h

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    00001 //
    00002 //  Copyright (C) 2005-2006 Rational Discovery LLC
    00003 //
    00004 //   @@ All Rights Reserved  @@
    00005 //
    00006 /*! \file FeatTreeUtils.h
    00007
    00008   \brief No user-serviceable parts inside
    00009
    00010   This functionality is used in the construction of feature trees
    00011   from molecules. It's exposed here so that it can be tested.
    00012
    00013 */
    00014 #ifndef _RD_FEATTREEUTILS_H_
    00015 #define _RD_FEATTREEUTILS_H_
    00016
    00017 #include "FeatTree.h"
    00018 #include <vector>
    00019
    00020 namespace RDKit {
    00021   typedef std::vector<int> INT_VECT;
    00022   class ROMol;
    00023   namespace FeatTrees {
    00024     void addRingsAndConnectors(const ROMol &mol,FeatTreeGraph &featGraph);
    00025     void addRingRingBonds(const ROMol &mol,FeatTreeGraph &featGraph);
    00026     std::vector<unsigned int> addNonringAtoms(const ROMol &mol,FeatTreeGraph &featGraph);
    00027     void addBondsFromNonringAtoms(const ROMol &mol,FeatTreeGraph &featGraph,
    00028                                   std::vector<unsigned int> &atomIndices);
    00029     void addZeroNodes(FeatTreeGraph &featGraph);
    00030     void replaceCycles(FeatTreeGraph &featGraph);
    00031   }
    00032 }
    00033 #endif