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104 lines
3.7 KiB
C++
104 lines
3.7 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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#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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{
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namespace FMCS
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{
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struct TargetMatch
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{
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bool Empty;
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size_t MatchedAtomSize;
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size_t MatchedBondSize;
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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() : Empty(true), MatchedAtomSize(0), MatchedBondSize(0) {}
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TargetMatch(const TargetMatch& src) {*this = src;}
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TargetMatch& operator = (const TargetMatch& src)
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{
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Empty = src.Empty;
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if(!Empty)
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{
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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], sizeof(unsigned)*TargetAtomIdx.size());
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TargetBondIdx.resize(src.TargetBondIdx.size());
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memcpy(&TargetBondIdx[0], &src.TargetBondIdx[0], 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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{
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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, const Target& target)
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{
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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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for(size_t i = 0; i < VisitedTargetAtoms.size(); i++)
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VisitedTargetAtoms[i] = false;
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MatchedAtomSize = match.size();
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for(match_V_t::const_iterator mit = match.begin(); mit != match.end(); mit++)
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{
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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 = seed.MoleculeFragment.Bonds.begin(); bond != seed.MoleculeFragment.Bonds.end(); bond++)
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{
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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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{
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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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}
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}
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