RDKit: TargetMatch.h Source File

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TargetMatch.h
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1//
2// Copyright (C) 2014 Novartis Institutes for BioMedical Research
3//
4// @@ All Rights Reserved @@
5// This file is part of the RDKit.
6// The contents are covered by the terms of the BSD license
7// which is included in the file license.txt, found at the root
8// of the RDKit source tree.
9//
10#include <RDGeneral/export.h>
11#pragma once
12#include <vector>
13#include <boost/dynamic_bitset.hpp>
14#include "FMCS.h"
15#include "SubstructMatchCustom.h"
16#include "MatchTable.h"
17
18namespace RDKit {
19namespace FMCS {
20class Seed;
21struct Target;
22
23 struct TargetMatch {
24 bool Empty{true};
25 size_t MatchedAtomSize{0};
26 size_t MatchedBondSize{0};
27 std::vector<unsigned int> TargetAtomIdx;
28 std::vector<unsigned int> TargetBondIdx;
29 boost::dynamic_bitset<> VisitedTargetBonds;
30 boost::dynamic_bitset<> VisitedTargetAtoms; // for checking rings
31 public:
32 TargetMatch() {}
33 TargetMatch(const TargetMatch &src) { *this = src; }
34 TargetMatch &operator=(const TargetMatch &src) {
35 Empty = src.Empty;
36 if (!Empty) {
37 MatchedAtomSize = src.MatchedAtomSize;
38 MatchedBondSize = src.MatchedBondSize;
39 TargetAtomIdx = src.TargetAtomIdx;
40 TargetBondIdx = src.TargetBondIdx;
41 VisitedTargetBonds = src.VisitedTargetBonds;
42 VisitedTargetAtoms = src.VisitedTargetAtoms;
43 }
44 return *this;
45 }
46 bool empty() const { return Empty; }
47 void clear() {
48 Empty = true;
49
50 TargetAtomIdx.clear();
51 TargetBondIdx.clear();
52 VisitedTargetBonds.clear();
53 VisitedTargetAtoms.clear();
54 }
55 void init(const Seed &seed, const match_V_t &match, const ROMol &query,
56 const Target &target);
57};
58} // namespace FMCS
59} // namespace RDKit
FMCS.h
MatchTable.h
SubstructMatchCustom.h
RDKit::FMCS::Seed
Definition Seed.h:61
RDKit::ROMol
Definition ROMol.h:199
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