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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.
//
#include <RDGeneral/export.h>
#ifndef _RD_FEATTREE_H_
#define _RD_FEATTREE_H_
#include <boost/graph/adjacency_list.hpp>
#include <boost/property_map.hpp>
#include <boost/shared_ptr.hpp>
#include <set>
namespace RDKit {
class ROMol;
namespace FeatTrees {
typedef std::set<unsigned int> UINT_SET;
// Each node of the feature tree topology contains:
// - a record of the atom indices that are lumped into
// that node
struct FeatTreeNode_t {
enum { num = 1027 };
typedef boost::vertex_property_tag kind;
};
typedef boost::property<FeatTreeNode_t, UINT_SET> FeatTreeNode;
// Each edge of the feature tree topology contains:
// - an indicator of the number of rings at the ends
// (0, 1, or 2)
struct FeatTreeEdge_t {
enum { num = 1028 };
typedef boost::edge_property_tag kind;
};
typedef boost::property<FeatTreeEdge_t, unsigned int> FeatTreeEdge;
typedef boost::adjacency_list<boost::vecS, boost::vecS, boost::undirectedS,
FeatTreeNode, FeatTreeEdge> FeatTreeGraph;
typedef boost::shared_ptr<FeatTreeGraph> FeatTreeGraphSPtr;
typedef boost::property_map<FeatTreeGraph, FeatTreeEdge_t>::type
FeatTreeEdgePMap;
typedef boost::property_map<FeatTreeGraph, FeatTreeNode_t>::type
FeatTreeNodePMap;
/*!
*/
FeatTreeGraphSPtr molToBaseTree(const ROMol &mol);
void baseTreeToFeatTree(FeatTreeGraph &baseTree);
}
}
#endif
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