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FragmentCatalogUtils.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_FRAGMENT_CATALOG_UTILS_H
#define RD_FRAGMENT_CATALOG_UTILS_H
#include <GraphMol/RDKitBase.h>
#include "FragmentCatalogParams.h"
#include <GraphMol/Substruct/SubstructMatch.h>
#include <iostream>
namespace RDKit {
class ROMol;
namespace MolStandardize {
class FragmentCatalogParams;
RDKIT_MOLSTANDARDIZE_EXPORT std::vector<std::shared_ptr<ROMol>> readFuncGroups(
std::string fileName);
RDKIT_MOLSTANDARDIZE_EXPORT std::vector<std::shared_ptr<ROMol>> readFuncGroups(
std::istream &inStream, int nToRead = -1);
RDKIT_MOLSTANDARDIZE_EXPORT std::vector<std::shared_ptr<ROMol>> readFuncGroups(
const std::vector<std::pair<std::string, std::string>> &data);
} // namespace MolStandardize
} // namespace RDKit
#endif
FragmentCatalogParams.h
RDKitBase.h
pulls in the core RDKit functionality
SubstructMatch.h
RDKit::MolStandardize::FragmentCatalogParams
Definition FragmentCatalogParams.h:26
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