RDKit: AcidBaseCatalogUtils.h Source File

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AcidBaseCatalogUtils.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_ACIDBASE_CATALOG_UTILS_H
12#define RD_ACIDBASE_CATALOG_UTILS_H
13
14#include <GraphMol/RDKitBase.h>
15#include "AcidBaseCatalogParams.h"
16#include <GraphMol/Substruct/SubstructMatch.h>
17#include <GraphMol/ChemReactions/Reaction.h>
18
19namespace RDKit {
20class ROMol;
21
22namespace MolStandardize {
23class AcidBaseCatalogParams;
24
25 RDKIT_MOLSTANDARDIZE_EXPORT std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>>
26readPairs(std::string fileName);
27 RDKIT_MOLSTANDARDIZE_EXPORT std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>>
28 readPairs(std::istream &inStream, int nToRead = -1);
29 RDKIT_MOLSTANDARDIZE_EXPORT std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>>
30 readPairs(
31 const std::vector<std::tuple<std::string, std::string, std::string>> &data);
32
33} // namespace MolStandardize
34} // namespace RDKit
35
36#endif
AcidBaseCatalogParams.h
RDKitBase.h
pulls in the core RDKit functionality
Reaction.h
SubstructMatch.h
RDKit::MolStandardize::AcidBaseCatalogParams
Definition AcidBaseCatalogParams.h:25
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::readPairs
RDKIT_MOLSTANDARDIZE_EXPORT std::vector< std::pair< ROMOL_SPTR, ROMOL_SPTR > > readPairs(std::string fileName)
RDKit
Std stuff.
Definition Abbreviations.h:19