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TargetMatch.h
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//
// Copyright (C) 2014 Novartis Institutes for BioMedical Research
//
// @@ 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>
#pragma once
#include <vector>
#include <boost/dynamic_bitset.hpp>
#include "FMCS.h"
#include "SubstructMatchCustom.h"
#include "MatchTable.h"
namespace RDKit {
namespace FMCS {
class Seed;
struct Target;
struct TargetMatch {
bool Empty{true};
size_t MatchedAtomSize{0};
size_t MatchedBondSize{0};
std::vector<unsigned int> TargetAtomIdx;
std::vector<unsigned int> TargetBondIdx;
boost::dynamic_bitset<> VisitedTargetBonds;
boost::dynamic_bitset<> VisitedTargetAtoms; // for checking rings
public:
TargetMatch() {}
TargetMatch(const TargetMatch &src) { *this = src; }
TargetMatch &operator=(const TargetMatch &src) {
Empty = src.Empty;
if (!Empty) {
MatchedAtomSize = src.MatchedAtomSize;
MatchedBondSize = src.MatchedBondSize;
TargetAtomIdx = src.TargetAtomIdx;
TargetBondIdx = src.TargetBondIdx;
VisitedTargetBonds = src.VisitedTargetBonds;
VisitedTargetAtoms = src.VisitedTargetAtoms;
}
return *this;
}
bool empty() const { return Empty; }
void clear() {
Empty = true;
TargetAtomIdx.clear();
TargetBondIdx.clear();
VisitedTargetBonds.clear();
VisitedTargetAtoms.clear();
}
void init(const Seed &seed, const match_V_t &match, const ROMol &query,
const Target &target);
};
} // namespace FMCS
} // namespace RDKit
FMCS.h
MatchTable.h
SubstructMatchCustom.h
RDKit::FMCS::Seed
Definition Seed.h:61
RDKit::ROMol
Definition ROMol.h:319
export.h
RDKit::FMCS
Definition Composition2N.h:13
RDKit::FMCS::match_V_t
std::vector< std::pair< FMCS::Graph::vertex_descriptor, FMCS::Graph::vertex_descriptor > > match_V_t
Definition SubstructMatchCustom.h:22
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::FMCS::TargetMatch::TargetAtomIdx
std::vector< unsigned int > TargetAtomIdx
Definition TargetMatch.h:27
RDKit::FMCS::TargetMatch::TargetMatch
TargetMatch(const TargetMatch &src)
Definition TargetMatch.h:33
RDKit::FMCS::TargetMatch::empty
bool empty() const
Definition TargetMatch.h:46
RDKit::FMCS::TargetMatch::operator=
TargetMatch & operator=(const TargetMatch &src)
Definition TargetMatch.h:34
RDKit::FMCS::TargetMatch::MatchedBondSize
size_t MatchedBondSize
Definition TargetMatch.h:26
RDKit::FMCS::TargetMatch::MatchedAtomSize
size_t MatchedAtomSize
Definition TargetMatch.h:25
RDKit::FMCS::TargetMatch::TargetBondIdx
std::vector< unsigned int > TargetBondIdx
Definition TargetMatch.h:28
RDKit::FMCS::TargetMatch::VisitedTargetAtoms
boost::dynamic_bitset VisitedTargetAtoms
Definition TargetMatch.h:30
RDKit::FMCS::TargetMatch::clear
void clear()
Definition TargetMatch.h:47
RDKit::FMCS::TargetMatch::Empty
bool Empty
Definition TargetMatch.h:24
RDKit::FMCS::TargetMatch::VisitedTargetBonds
boost::dynamic_bitset VisitedTargetBonds
Definition TargetMatch.h:29
RDKit::FMCS::TargetMatch::init
void init(const Seed &seed, const match_V_t &match, const ROMol &query, const Target &target)
RDKit::FMCS::TargetMatch::TargetMatch
TargetMatch()
Definition TargetMatch.h:32
RDKit::FMCS::Target
Definition Target.h:21