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103 lines
3.5 KiB
C++
103 lines
3.5 KiB
C++
//
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// Copyright (C) 2014 Novartis Institutes for BioMedical Research
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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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#include <RDGeneral/export.h>
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#pragma once
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#include <vector>
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#include "FMCS.h"
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#include "MatchTable.h"
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namespace RDKit {
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namespace FMCS {
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struct TargetMatch {
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bool Empty{true};
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size_t MatchedAtomSize{0};
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size_t MatchedBondSize{0};
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std::vector<unsigned> TargetAtomIdx;
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std::vector<unsigned> TargetBondIdx;
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std::vector<bool> VisitedTargetBonds;
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std::vector<bool> VisitedTargetAtoms; // for checking rings
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public:
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TargetMatch() {}
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TargetMatch(const TargetMatch& src) { *this = src; }
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TargetMatch& operator=(const TargetMatch& src) {
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Empty = src.Empty;
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if (!Empty) {
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MatchedAtomSize = src.MatchedAtomSize;
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MatchedBondSize = src.MatchedBondSize;
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TargetAtomIdx.resize(src.TargetAtomIdx.size());
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memcpy(&TargetAtomIdx[0], &src.TargetAtomIdx[0],
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sizeof(unsigned) * TargetAtomIdx.size());
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TargetBondIdx.resize(src.TargetBondIdx.size());
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memcpy(&TargetBondIdx[0], &src.TargetBondIdx[0],
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sizeof(unsigned) * TargetBondIdx.size());
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VisitedTargetBonds = src.VisitedTargetBonds; // std::vector<bool> bitset
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VisitedTargetAtoms = src.VisitedTargetAtoms; // std::vector<bool> bitset
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}
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return *this;
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}
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bool empty() const { return Empty; }
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void clear() {
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Empty = true;
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TargetAtomIdx.clear();
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TargetBondIdx.clear();
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VisitedTargetBonds.clear();
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VisitedTargetAtoms.clear();
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}
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void init(const Seed& seed, const match_V_t& match, const ROMol& query,
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const Target& target) {
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TargetAtomIdx.resize(query.getNumAtoms());
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TargetBondIdx.resize(query.getNumBonds());
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VisitedTargetBonds.resize(target.Molecule->getNumBonds());
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VisitedTargetAtoms.resize(target.Molecule->getNumAtoms());
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memset(&TargetAtomIdx[0], 0xFF, sizeof(unsigned) * TargetAtomIdx.size());
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memset(&TargetBondIdx[0], 0xFF, sizeof(unsigned) * TargetBondIdx.size());
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/*
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for(size_t i = 0; i < TargetAtomIdx.size(); i++)
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TargetAtomIdx[i] = -1;
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for(size_t i = 0; i < TargetBondIdx.size(); i++)
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TargetBondIdx[i] = -1;
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*/
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for (size_t i = 0; i < VisitedTargetBonds.size(); i++) {
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VisitedTargetBonds[i] = false;
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}
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for (size_t i = 0; i < VisitedTargetAtoms.size(); i++) {
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VisitedTargetAtoms[i] = false;
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}
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MatchedAtomSize = match.size();
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for (match_V_t::const_iterator mit = match.begin(); mit != match.end();
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mit++) {
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TargetAtomIdx[seed.MoleculeFragment.AtomsIdx[mit->first]] = mit->second;
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VisitedTargetAtoms[mit->second] = true;
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}
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MatchedBondSize = 0;
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for (std::vector<const Bond*>::const_iterator bond =
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seed.MoleculeFragment.Bonds.begin();
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bond != seed.MoleculeFragment.Bonds.end(); bond++) {
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unsigned i = (*bond)->getBeginAtomIdx();
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unsigned j = (*bond)->getEndAtomIdx();
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unsigned ti = TargetAtomIdx[i];
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unsigned tj = TargetAtomIdx[j];
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const Bond* tb = target.Molecule->getBondBetweenAtoms(ti, tj);
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if (tb) {
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MatchedBondSize++;
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TargetBondIdx[(*bond)->getIdx()] = tb->getIdx(); // add
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VisitedTargetBonds[tb->getIdx()] = true;
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}
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}
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Empty = false;
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}
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};
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} // namespace FMCS
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} // namespace RDKit
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