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AcidBaseCatalogParams.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_ACIDBASE_CATALOG_PARAMS_H
#define RD_ACIDBASE_CATALOG_PARAMS_H
#include <Catalogs/CatalogParams.h>
#include "AcidBaseCatalogUtils.h"
#include <GraphMol/RDKitBase.h>
#include <string>
#include <vector>
#include <iostream>
namespace RDKit {
class ROMol;
namespace MolStandardize {
class RDKIT_MOLSTANDARDIZE_EXPORT AcidBaseCatalogParams
: public RDCatalog::CatalogParams {
public:
AcidBaseCatalogParams() {
d_typeStr = "AcidBase Catalog Parameters";
d_pairs.clear();
}
AcidBaseCatalogParams(const std::string &acidBaseFile);
AcidBaseCatalogParams(std::istream &acidBaseFile);
AcidBaseCatalogParams(
const std::vector<std::tuple<std::string, std::string, std::string>>
&data);
// copy constructor
AcidBaseCatalogParams(const AcidBaseCatalogParams &other);
~AcidBaseCatalogParams() override;
unsigned int getNumPairs() const {
return static_cast<unsigned int>(d_pairs.size());
}
const std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>> &getPairs() const;
const std::pair<ROMOL_SPTR, ROMOL_SPTR> getPair(unsigned int fid) const;
void toStream(std::ostream &) const override;
std::string Serialize() const override;
void initFromStream(std::istream &ss) override;
void initFromString(const std::string &text) override;
private:
std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>> d_pairs;
}; // class AcidBaseCatalogParams
} // namespace MolStandardize
} // namespace RDKit
#endif
AcidBaseCatalogUtils.h
CatalogParams.h
RDKitBase.h
pulls in the core RDKit functionality
RDCatalog::CatalogParams
abstract base class for the container used to create a catalog
Definition CatalogParams.h:18
RDCatalog::CatalogParams::d_typeStr
std::string d_typeStr
our type string
Definition CatalogParams.h:38
RDKit::MolStandardize::AcidBaseCatalogParams::getPairs
const std::vector< std::pair< ROMOL_SPTR, ROMOL_SPTR > > & getPairs() const
RDKit::MolStandardize::AcidBaseCatalogParams::AcidBaseCatalogParams
AcidBaseCatalogParams(std::istream &acidBaseFile)
RDKit::MolStandardize::AcidBaseCatalogParams::Serialize
std::string Serialize() const override
returns a string with a serialized (pickled) representation
RDKit::MolStandardize::AcidBaseCatalogParams::AcidBaseCatalogParams
AcidBaseCatalogParams(const std::string &acidBaseFile)
RDKit::MolStandardize::AcidBaseCatalogParams::AcidBaseCatalogParams
AcidBaseCatalogParams(const std::vector< std::tuple< std::string, std::string, std::string > > &data)
RDKit::MolStandardize::AcidBaseCatalogParams::AcidBaseCatalogParams
AcidBaseCatalogParams()
Definition AcidBaseCatalogParams.h:28
RDKit::MolStandardize::AcidBaseCatalogParams::getPair
const std::pair< ROMOL_SPTR, ROMOL_SPTR > getPair(unsigned int fid) const
RDKit::MolStandardize::AcidBaseCatalogParams::AcidBaseCatalogParams
AcidBaseCatalogParams(const AcidBaseCatalogParams &other)
RDKit::MolStandardize::AcidBaseCatalogParams::initFromStream
void initFromStream(std::istream &ss) override
initializes from a stream pickle
RDKit::MolStandardize::AcidBaseCatalogParams::getNumPairs
unsigned int getNumPairs() const
Definition AcidBaseCatalogParams.h:44
RDKit::MolStandardize::AcidBaseCatalogParams::toStream
void toStream(std::ostream &) const override
serializes (pickles) to a stream
RDKit::MolStandardize::AcidBaseCatalogParams::initFromString
void initFromString(const std::string &text) override
initializes from a string pickle
RDKit::MolStandardize::AcidBaseCatalogParams::~AcidBaseCatalogParams
~AcidBaseCatalogParams() override
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
Std stuff.
Definition Abbreviations.h:19