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AcidBaseCatalogEntry.h
Go to the documentation of this file.
//
// Copyright (C) 2018 Susan H. Leung
//
// @@ 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_ACIDBASE_CATALOG_ENTRY_H__
#define __RD_ACIDBASE_CATALOG_ENTRY_H__
#include <Catalogs/CatalogEntry.h>
#include <GraphMol/Subgraphs/Subgraphs.h>
#include <GraphMol/Substruct/SubstructMatch.h>
#include <GraphMol/ChemReactions/Reaction.h>
#include "AcidBaseCatalogParams.h"
#include <GraphMol/RDKitBase.h>
namespace RDKit {
namespace MolStandardize {
class RDKIT_MOLSTANDARDIZE_EXPORT AcidBaseCatalogEntry
: public RDCatalog::CatalogEntry {
public:
AcidBaseCatalogEntry() {
d_descrip = "";
dp_props = new Dict();
setBitId(-1);
}
~AcidBaseCatalogEntry() override {
delete dp_props;
dp_props = nullptr;
}
// TODO Catalog.h requires a getOrder function
unsigned int getOrder() const { return 0; } // dp_mol->getNumBonds(); }
void toStream(std::ostream &ss) const override;
std::string Serialize() const override;
void initFromStream(std::istream &ss) override;
void initFromString(const std::string &text) override;
private:
std::shared_ptr<std::pair<ROMOL_SPTR, ROMOL_SPTR>> dp_pair;
Dict *dp_props;
std::string d_descrip;
}; // class AcidBaseCatalogEntry
} // namespace MolStandardize
} // namespace RDKit
#endif
AcidBaseCatalogParams.h
CatalogEntry.h
RDKitBase.h
pulls in the core RDKit functionality
Reaction.h
Subgraphs.h
functionality for finding subgraphs and paths in molecules
SubstructMatch.h
RDCatalog::CatalogEntry
Abstract base class to be used to represent an entry in a Catalog.
Definition CatalogEntry.h:20
RDKit::Dict
The Dict class can be used to store objects of arbitrary type keyed by strings.
Definition Dict.h:36
RDKit::MolStandardize::AcidBaseCatalogEntry
Definition AcidBaseCatalogEntry.h:25
RDKit::MolStandardize::AcidBaseCatalogEntry::initFromString
void initFromString(const std::string &text) override
initializes from a string pickle
RDKit::MolStandardize::AcidBaseCatalogEntry::toStream
void toStream(std::ostream &ss) const override
serializes (pickles) to a stream
RDKit::MolStandardize::AcidBaseCatalogEntry::Serialize
std::string Serialize() const override
returns a string with a serialized (pickled) representation
RDKit::MolStandardize::AcidBaseCatalogEntry::~AcidBaseCatalogEntry
~AcidBaseCatalogEntry() override
Definition AcidBaseCatalogEntry.h:33
RDKit::MolStandardize::AcidBaseCatalogEntry::getOrder
unsigned int getOrder() const
Definition AcidBaseCatalogEntry.h:39
RDKit::MolStandardize::AcidBaseCatalogEntry::initFromStream
void initFromStream(std::istream &ss) override
initializes from a stream pickle
RDKit::MolStandardize::AcidBaseCatalogEntry::AcidBaseCatalogEntry
AcidBaseCatalogEntry()
Definition AcidBaseCatalogEntry.h:27
export.h
RDKIT_MOLSTANDARDIZE_EXPORT
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition export.h:353
RDKit
Std stuff.
Definition Abbreviations.h:19