RDKit: FragmentCatalogUtils.h Source File

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