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TautomerCatalogUtils.h
Go to the documentation of this file.
//
// Copyright (C) 2018-2021 Susan H. Leung and other RDKit contributors
//
// @@ 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 RD_TAUTOMER_CATALOG_UTILS_H
#define RD_TAUTOMER_CATALOG_UTILS_H
#include <GraphMol/RDKitBase.h>
#include "TautomerCatalogParams.h"
#include <GraphMol/Substruct/SubstructMatch.h>
#include <GraphMol/ChemReactions/Reaction.h>
#include <GraphMol/Bond.h>
#include <utility>
namespace RDKit {
class ROMol;
namespace MolStandardize {
class TautomerCatalogParams;
// typedef enum {
// SINGLE,
// DOUBLE,
// TRIPLE,
// AROMATIC,
//} BondType;
// typedef std::vector<ROMol*, std::string, std::string> tautomerTransform;
RDKIT_MOLSTANDARDIZE_EXPORT std::vector<Bond::BondType> stringToBondType(
std::string bond_str);
RDKIT_MOLSTANDARDIZE_EXPORT std::vector<int> stringToCharge(
std::string charge_str);
RDKIT_MOLSTANDARDIZE_EXPORT std::vector<TautomerTransform> readTautomers(
std::string fileName);
RDKIT_MOLSTANDARDIZE_EXPORT std::vector<TautomerTransform> readTautomers(
std::istream &inStream, int nToRead = -1);
RDKIT_MOLSTANDARDIZE_EXPORT std::vector<TautomerTransform> readTautomers(
const std::vector<
std::tuple<std::string, std::string, std::string, std::string>> &data);
} // namespace MolStandardize
} // namespace RDKit
#endif
Bond.h
RDKitBase.h
pulls in the core RDKit functionality
Reaction.h
SubstructMatch.h
TautomerCatalogParams.h
RDKit::MolStandardize::TautomerCatalogParams
Definition TautomerCatalogParams.h:65
RDKit::ROMol
Definition ROMol.h:285
export.h
RDKIT_MOLSTANDARDIZE_EXPORT
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition export.h:377
RDKit::MolStandardize
Definition AcidBaseCatalogEntry.h:22
RDKit::MolStandardize::readTautomers
RDKIT_MOLSTANDARDIZE_EXPORT std::vector< TautomerTransform > readTautomers(std::string fileName)
RDKit::MolStandardize::stringToBondType
RDKIT_MOLSTANDARDIZE_EXPORT std::vector< Bond::BondType > stringToBondType(std::string bond_str)
RDKit::MolStandardize::stringToCharge
RDKIT_MOLSTANDARDIZE_EXPORT std::vector< int > stringToCharge(std::string charge_str)
RDKit
Std stuff.
Definition Abbreviations.h:19