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//
// Created by Gareth Jones on 5/7/2020.
//
// Copyright 2020 Schrodinger, Inc
// @@ 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 <RDGeneral/export.h>
#ifndef RDKIT_TAUTOMERQUERY_H
#define RDKIT_TAUTOMERQUERY_H
#include <GraphMol/ROMol.h>
#include <vector>
#include <GraphMol/Substruct/SubstructMatch.h>
#include <DataStructs/ExplicitBitVect.h>
namespace RDKit {
class RWMol;
class RDKIT_TAUTOMERQUERY_EXPORT TautomerQuery {
private:
// Tautomers of the query
const std::vector<ROMOL_SPTR> d_tautomers;
// Template query for substructure search
const ROMol *const d_templateMolecule;
// Tautomeric bonds and atoms
const std::vector<size_t> d_modifiedAtoms;
const std::vector<size_t> d_modifiedBonds;
TautomerQuery(const std::vector<ROMOL_SPTR> &tautomers,
const ROMol *const templateMolecule,
const std::vector<size_t> &modifiedAtoms,
const std::vector<size_t> &modifiedBonds);
// tests if a match to the template matches a specific tautomer
bool matchTautomer(const ROMol &mol, const ROMol &tautomer,
const std::vector<unsigned int> &match,
const SubstructMatchParameters ¶ms) const;
public:
// Factory to build TautomerQuery
// Caller owns the memory
static TautomerQuery *fromMol(
const ROMol &molecule,
const std::string &tautomerTransformFile = std::string());
// Substructure search
std::vector<MatchVectType> substructOf(
const ROMol &mol,
const SubstructMatchParameters ¶ms = SubstructMatchParameters(),
std::vector<ROMOL_SPTR> *matchingTautomers = nullptr) const;
// SubstructureMatch
bool isSubstructOf(const ROMol &mol, const SubstructMatchParameters ¶ms =
SubstructMatchParameters());
// Query fingerprint
ExplicitBitVect *patternFingerprintTemplate(unsigned int fpSize = 2048U);
// Static method to Fingerprint a target
static ExplicitBitVect *patternFingerprintTarget(const ROMol &target,
unsigned int fpSize = 2048U);
// accessors
// pointer is owned by TautomerQuery
const ROMol & getTemplateMolecule() const { return *d_templateMolecule; }
const std::vector<ROMOL_SPTR> getTautomers() const { return d_tautomers; }
const std::vector<size_t> getModifiedAtoms() const { return d_modifiedAtoms; }
const std::vector<size_t> getModifiedBonds() const { return d_modifiedBonds; }
~TautomerQuery();
friend class TautomerQueryMatcher;
};
// so we can use the templates in Code/GraphMol/Substruct/SubstructMatch.h
RDKIT_TAUTOMERQUERY_EXPORT std::vector<MatchVectType> SubstructMatch(
const ROMol &mol, const TautomerQuery &query,
const SubstructMatchParameters ¶ms);
} // namespace RDKit
#endif // RDKIT_TAUTOMERQUERY_H
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