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