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* run clang-format-18 across Code/*.cpp and Code/*.h * run clang-format-18 across External
87 lines
2.6 KiB
C++
87 lines
2.6 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 <boost/dynamic_bitset.hpp>
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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 int> TargetAtomIdx;
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std::vector<unsigned int> TargetBondIdx;
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boost::dynamic_bitset<> VisitedTargetBonds;
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boost::dynamic_bitset<> 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 = src.TargetAtomIdx;
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TargetBondIdx = src.TargetBondIdx;
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VisitedTargetBonds = src.VisitedTargetBonds;
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VisitedTargetAtoms = src.VisitedTargetAtoms;
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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.clear();
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TargetAtomIdx.resize(query.getNumAtoms(), NotSet);
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TargetBondIdx.clear();
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TargetBondIdx.resize(query.getNumBonds(), NotSet);
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VisitedTargetBonds.resize(target.Molecule->getNumBonds());
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VisitedTargetAtoms.resize(target.Molecule->getNumAtoms());
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VisitedTargetBonds.reset();
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VisitedTargetAtoms.reset();
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MatchedAtomSize = match.size();
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for (const auto &m : match) {
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TargetAtomIdx[seed.MoleculeFragment.Atoms.at(m.first)->getIdx()] =
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m.second;
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VisitedTargetAtoms.set(m.second);
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}
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MatchedBondSize = 0;
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for (const auto bond : seed.MoleculeFragment.Bonds) {
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unsigned int i = bond->getBeginAtomIdx();
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unsigned int j = bond->getEndAtomIdx();
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unsigned int ti = TargetAtomIdx.at(i);
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unsigned int tj = TargetAtomIdx.at(j);
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const auto 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.set(tb->getIdx());
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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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