RDKit: TautomerCatalogUtils.h Source File

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TautomerCatalogUtils.h
Go to the documentation of this file.
1//
2// Copyright (C) 2018-2021 Susan H. Leung and other RDKit contributors
3//
4// @@ All Rights Reserved @@
5// This file is part of the RDKit.
6// The contents are covered by the terms of the BSD license
7// which is included in the file license.txt, found at the root
8// of the RDKit source tree.
9//
10#include <RDGeneral/export.h>
11#ifndef RD_TAUTOMER_CATALOG_UTILS_H
12#define RD_TAUTOMER_CATALOG_UTILS_H
13
14#include <GraphMol/RDKitBase.h>
15#include "TautomerCatalogParams.h"
16#include <GraphMol/Substruct/SubstructMatch.h>
17#include <GraphMol/ChemReactions/Reaction.h>
18#include <GraphMol/Bond.h>
19#include <utility>
20
21namespace RDKit {
22class ROMol;
23
24namespace MolStandardize {
25class TautomerCatalogParams;
26
27// typedef enum {
28// SINGLE,
29// DOUBLE,
30// TRIPLE,
31// AROMATIC,
32//} BondType;
33
34// typedef std::vector<ROMol*, std::string, std::string> tautomerTransform;
35
36 RDKIT_MOLSTANDARDIZE_EXPORT std::vector<Bond::BondType> stringToBondType(
37 std::string bond_str);
38 RDKIT_MOLSTANDARDIZE_EXPORT std::vector<int> stringToCharge(
39 std::string charge_str);
40
41 RDKIT_MOLSTANDARDIZE_EXPORT std::vector<TautomerTransform> readTautomers(
42 std::string fileName);
43 RDKIT_MOLSTANDARDIZE_EXPORT std::vector<TautomerTransform> readTautomers(
44 std::istream &inStream, int nToRead = -1);
45 RDKIT_MOLSTANDARDIZE_EXPORT std::vector<TautomerTransform> readTautomers(
46 const std::vector<
47 std::tuple<std::string, std::string, std::string, std::string>> &data);
48} // namespace MolStandardize
49} // namespace RDKit
50
51#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:199
export.h
RDKIT_MOLSTANDARDIZE_EXPORT
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition export.h:369
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