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//
// Copyright (C) 2024 Greg Landrum and other RDKit contributors
//
// @@ 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 "TargetMatch.h"
#include "Target.h"
#include "Seed.h"
namespace RDKit {
namespace FMCS {
void TargetMatch::init(const Seed &seed, const match_V_t &match,
const ROMol &query, const Target &target) {
TargetAtomIdx.clear();
TargetAtomIdx.resize(query.getNumAtoms(), NotSet);
TargetBondIdx.clear();
TargetBondIdx.resize(query.getNumBonds(), NotSet);
VisitedTargetBonds.resize(target.Molecule->getNumBonds());
VisitedTargetAtoms.resize(target.Molecule->getNumAtoms());
VisitedTargetBonds.reset();
VisitedTargetAtoms.reset();
MatchedAtomSize = match.size();
for (const auto &m : match) {
TargetAtomIdx[seed.MoleculeFragment.Atoms.at(m.first)->getIdx()] = m.second;
VisitedTargetAtoms.set(m.second);
}
MatchedBondSize = 0;
for (const auto bond : seed.MoleculeFragment.Bonds) {
unsigned int i = bond->getBeginAtomIdx();
unsigned int j = bond->getEndAtomIdx();
unsigned int ti = TargetAtomIdx.at(i);
unsigned int tj = TargetAtomIdx.at(j);
const auto tb = target.Molecule->getBondBetweenAtoms(ti, tj);
if (tb) {
++MatchedBondSize;
TargetBondIdx[bond->getIdx()] = tb->getIdx(); // add
VisitedTargetBonds.set(tb->getIdx());
}
}
Empty = false;
}
} // namespace FMCS
} // namespace RDKit
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