AcidBaseCatalogEntry.h
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//
// 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() {
dp_pair->first = nullptr;
dp_pair->second = nullptr;
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
RDKit::Dict
The Dict class can be used to store objects of arbitrary type keyed by strings.
Definition: Dict.h:36
RDCatalog::CatalogEntry
Abstract base class to be used to represent an entry in a Catalog.
Definition: CatalogEntry.h:20
RDKit::MolStandardize::AcidBaseCatalogEntry::getOrder
unsigned int getOrder() const
Definition: AcidBaseCatalogEntry.h:41
RDKitBase.h
pulls in the core RDKit functionality
RDKit::MolStandardize::AcidBaseCatalogEntry::~AcidBaseCatalogEntry
~AcidBaseCatalogEntry() override
Definition: AcidBaseCatalogEntry.h:35
RDKit::MolStandardize::AcidBaseCatalogEntry
Definition: AcidBaseCatalogEntry.h:24
CatalogEntry.h
Reaction.h
AcidBaseCatalogParams.h
RDKit::MolStandardize::AcidBaseCatalogEntry::AcidBaseCatalogEntry
AcidBaseCatalogEntry()
Definition: AcidBaseCatalogEntry.h:27
RDKit
Std stuff.
Definition: Atom.h:30
RDLog::toStream
RDKIT_RDGENERAL_EXPORT std::ostream & toStream(std::ostream &)
RDKIT_MOLSTANDARDIZE_EXPORT
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition: export.h:437
Subgraphs.h
functionality for finding subgraphs and paths in molecules
SubstructMatch.h
export.h