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8eb02b8bed
* c++20 builds working * get MolStandardize building with clang19 * get FMCS building with clang-19 * set cxx version to c++20 * remove a few more compiler warnings * bump min boost version, CI cleanup * boost 1.81 is not available from conda-forge * remove unused constants * bump linux version for CI * remove another unused variable * fix (hopefully) cartridge CI builds * simplify cartridge environment * try postgresql14 in CI * start the postgresql service * change the columns used in the pandastools nbtest * remove missed merge conflict artifact * get github4823 test to pass with numpy 2.2 * remove a compiler warning/error with g++13
52 lines
1.6 KiB
C++
52 lines
1.6 KiB
C++
//
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// Copyright (C) 2024 Greg Landrum and other RDKit contributors
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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 "TargetMatch.h"
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#include "Target.h"
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#include "Seed.h"
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namespace RDKit {
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namespace FMCS {
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void TargetMatch::init(const Seed &seed, const match_V_t &match,
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const ROMol &query, 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()] = 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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} // namespace FMCS
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} // namespace RDKit
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