Pattern.h
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//
// Copyright (C) 2016 Novartis Institutes for BioMedical Research
//
// @@ 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>
#pragma once
#include "StructChecker.h"
#include "Utilites.h"
namespace RDKit {
namespace StructureCheck {
RDKIT_STRUCTCHECKER_EXPORT RDKit::Bond::BondType convertBondType(AABondType bt);
RDKIT_STRUCTCHECKER_EXPORT AABondType
convertBondType(RDKit::Bond::BondType rdbt);
RDKIT_STRUCTCHECKER_EXPORT unsigned getAtomicNumber(const std::string symbol);
RDKIT_STRUCTCHECKER_EXPORT bool AtomSymbolMatch(const std::string symbol,
const std::string pattern);
RDKIT_STRUCTCHECKER_EXPORT bool LigandMatches(const Atom &a, const Bond &b,
const Ligand &l,
bool use_charge = false);
RDKIT_STRUCTCHECKER_EXPORT bool isBondTypeMatch(const RDKit::Bond &b,
AABondType lbt);
RDKIT_STRUCTCHECKER_EXPORT bool RecMatch(const ROMol &mol, unsigned atomIdx,
const AugmentedAtom &aa,
const std::vector<Neighbourhood> &nbp,
bool verbose);
RDKIT_STRUCTCHECKER_EXPORT bool AAMatch(
const ROMol &mol, unsigned i, const AugmentedAtom &aa,
const std::vector<unsigned> &atom_ring_status,
const std::vector<Neighbourhood> &nbp, bool verbose);
RDKIT_STRUCTCHECKER_EXPORT bool TransformAugmentedAtoms(
RWMol &mol,
const std::vector<std::pair<AugmentedAtom, AugmentedAtom>> &aapair,
bool verbose);
RDKIT_STRUCTCHECKER_EXPORT bool CheckAtoms(
const ROMol &mol, const std::vector<AugmentedAtom> &good_atoms,
bool verbose);
} // namespace StructureCheck
} // namespace RDKit
StructChecker.h
Contains the public API of the StructChecker.
Utilites.h
RDKit::Atom
The class for representing atoms.
Definition: Atom.h:68
RDKit::Bond
class for representing a bond
Definition: Bond.h:46
RDKit::Bond::BondType
BondType
the type of Bond
Definition: Bond.h:55
RDKit::ROMol
Definition: ROMol.h:178
RDKit::RWMol
RWMol is a molecule class that is intended to be edited.
Definition: RWMol.h:32
export.h
RDKIT_STRUCTCHECKER_EXPORT
#define RDKIT_STRUCTCHECKER_EXPORT
Definition: export.h:449
symbol
static const char * symbol[119]
Definition: mf.h:259
RDKit::StructureCheck::AtomSymbolMatch
RDKIT_STRUCTCHECKER_EXPORT bool AtomSymbolMatch(const std::string symbol, const std::string pattern)
RDKit::StructureCheck::convertBondType
RDKIT_STRUCTCHECKER_EXPORT RDKit::Bond::BondType convertBondType(AABondType bt)
RDKit::StructureCheck::LigandMatches
RDKIT_STRUCTCHECKER_EXPORT bool LigandMatches(const Atom &a, const Bond &b, const Ligand &l, bool use_charge=false)
RDKit::StructureCheck::CheckAtoms
RDKIT_STRUCTCHECKER_EXPORT bool CheckAtoms(const ROMol &mol, const std::vector< AugmentedAtom > &good_atoms, bool verbose)
RDKit::StructureCheck::AABondType
AABondType
Definition: StructChecker.h:44
RDKit::StructureCheck::TransformAugmentedAtoms
RDKIT_STRUCTCHECKER_EXPORT bool TransformAugmentedAtoms(RWMol &mol, const std::vector< std::pair< AugmentedAtom, AugmentedAtom >> &aapair, bool verbose)
RDKit::StructureCheck::AAMatch
RDKIT_STRUCTCHECKER_EXPORT bool AAMatch(const ROMol &mol, unsigned i, const AugmentedAtom &aa, const std::vector< unsigned > &atom_ring_status, const std::vector< Neighbourhood > &nbp, bool verbose)
RDKit::StructureCheck::isBondTypeMatch
RDKIT_STRUCTCHECKER_EXPORT bool isBondTypeMatch(const RDKit::Bond &b, AABondType lbt)
RDKit::StructureCheck::RecMatch
RDKIT_STRUCTCHECKER_EXPORT bool RecMatch(const ROMol &mol, unsigned atomIdx, const AugmentedAtom &aa, const std::vector< Neighbourhood > &nbp, bool verbose)
RDKit::StructureCheck::getAtomicNumber
RDKIT_STRUCTCHECKER_EXPORT unsigned getAtomicNumber(const std::string symbol)
RDKit
Std stuff.
Definition: Abbreviations.h:18
RDKit::StructureCheck::AugmentedAtom
Definition: StructChecker.h:76
RDKit::StructureCheck::Ligand
Definition: StructChecker.h:63