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//
// Copyright (C) 2005-2006 Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
/*! \file FeatTreeUtils.h
\brief No user-serviceable parts inside
This functionality is used in the construction of feature trees
from molecules. It's exposed here so that it can be tested.
*/
#include <RDGeneral/export.h>
#ifndef _RD_FEATTREEUTILS_H_
#define _RD_FEATTREEUTILS_H_
#include "FeatTree.h"
#include <vector>
namespace RDKit {
typedef std::vector<int> INT_VECT;
class ROMol;
namespace FeatTrees {
void addRingsAndConnectors(const ROMol &mol, FeatTreeGraph &featGraph);
void addRingRingBonds(const ROMol &mol, FeatTreeGraph &featGraph);
std::vector<unsigned int> addNonringAtoms(const ROMol &mol,
FeatTreeGraph &featGraph);
void addBondsFromNonringAtoms(const ROMol &mol, FeatTreeGraph &featGraph,
std::vector<unsigned int> &atomIndices);
void addZeroNodes(FeatTreeGraph &featGraph);
void replaceCycles(FeatTreeGraph &featGraph);
}
}
#endif
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