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https://github.com/rdkit/rdkit.git
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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
60 lines
1.6 KiB
C++
60 lines
1.6 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 "SubstructMatchCustom.h"
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#include "MatchTable.h"
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namespace RDKit {
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namespace FMCS {
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class Seed;
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struct Target;
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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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};
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} // namespace FMCS
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} // namespace RDKit
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