RDKit
Open-source cheminformatics and machine learning.
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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>
17#include <iostream>
18
19namespace RDKit {
20class ROMol;
21
22namespace MolStandardize {
23class FragmentCatalogParams;
24
25RDKIT_MOLSTANDARDIZE_EXPORT std::vector<std::shared_ptr<ROMol>> readFuncGroups(
26 std::string fileName);
27RDKIT_MOLSTANDARDIZE_EXPORT std::vector<std::shared_ptr<ROMol>> readFuncGroups(
28 std::istream &inStream, int nToRead = -1);
29RDKIT_MOLSTANDARDIZE_EXPORT std::vector<std::shared_ptr<ROMol>> readFuncGroups(
30 const std::vector<std::pair<std::string, std::string>> &data);
31
32} // namespace MolStandardize
33} // namespace RDKit
34
35#endif
pulls in the core RDKit functionality
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition export.h:345
RDKIT_MOLSTANDARDIZE_EXPORT std::vector< std::shared_ptr< ROMol > > readFuncGroups(std::string fileName)
Std stuff.
bool rdvalue_is(const RDValue_cast_t)