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TautomerCatalogParams.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_TAUTOMER_CATALOG_PARAMS_H
#define RD_TAUTOMER_CATALOG_PARAMS_H
#include <Catalogs/CatalogParams.h>
#include "TautomerCatalogUtils.h"
#include <GraphMol/RDKitBase.h>
#include <string>
#include <vector>
#include <iostream>
namespace RDKit {
class ROMol;
namespace MolStandardize {
class TautomerTransform;
using TautomerTransformDefs =
std::vector<std::tuple<std::string, std::string, std::string, std::string>>;
namespace defaults {
RDKIT_MOLSTANDARDIZE_EXPORT extern const TautomerTransformDefs
defaultTautomerTransforms;
RDKIT_MOLSTANDARDIZE_EXPORT extern const TautomerTransformDefs
defaultTautomerTransformsv1;
} // namespace defaults
class RDKIT_MOLSTANDARDIZE_EXPORT TautomerCatalogParams
: public RDCatalog::CatalogParams {
public:
TautomerCatalogParams() {
d_typeStr = "Tautomer Catalog Parameters";
d_transforms.clear();
}
TautomerCatalogParams(const std::string &tautomerFile);
TautomerCatalogParams(const TautomerTransformDefs &data);
// copy constructor
TautomerCatalogParams(const TautomerCatalogParams &other);
~TautomerCatalogParams() override;
const std::vector<TautomerTransform> &getTransforms() const;
const TautomerTransform getTransform(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*, ROMol*>> d_pairs;
std::vector<TautomerTransform> d_transforms;
}; // class TautomerCatalogParams
} // namespace MolStandardize
} // namespace RDKit
#endif
CatalogParams.h
RDKitBase.h
pulls in the core RDKit functionality
TautomerCatalogUtils.h
RDCatalog::CatalogParams
abstract base class for the container used to create a catalog
Definition CatalogParams.h:18
RDKit::MolStandardize::TautomerCatalogParams
Definition TautomerCatalogParams.h:37
RDKit::MolStandardize::TautomerCatalogParams::Serialize
std::string Serialize() const override
returns a string with a serialized (pickled) representation
RDKit::MolStandardize::TautomerCatalogParams::getTransform
const TautomerTransform getTransform(unsigned int fid) const
RDKit::MolStandardize::TautomerCatalogParams::~TautomerCatalogParams
~TautomerCatalogParams() override
RDKit::MolStandardize::TautomerCatalogParams::TautomerCatalogParams
TautomerCatalogParams()
Definition TautomerCatalogParams.h:39
RDKit::MolStandardize::TautomerCatalogParams::initFromStream
void initFromStream(std::istream &ss) override
initializes from a stream pickle
RDKit::MolStandardize::TautomerCatalogParams::TautomerCatalogParams
TautomerCatalogParams(const std::string &tautomerFile)
RDKit::MolStandardize::TautomerCatalogParams::initFromString
void initFromString(const std::string &text) override
initializes from a string pickle
RDKit::MolStandardize::TautomerCatalogParams::TautomerCatalogParams
TautomerCatalogParams(const TautomerTransformDefs &data)
RDKit::MolStandardize::TautomerCatalogParams::toStream
void toStream(std::ostream &) const override
serializes (pickles) to a stream
RDKit::MolStandardize::TautomerCatalogParams::TautomerCatalogParams
TautomerCatalogParams(const TautomerCatalogParams &other)
RDKit::MolStandardize::TautomerCatalogParams::getTransforms
const std::vector< TautomerTransform > & getTransforms() const
RDKit::MolStandardize::TautomerTransform
Definition TautomerCatalogUtils.h:36
export.h
RDKIT_MOLSTANDARDIZE_EXPORT
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition export.h:337
RDKit::MolStandardize::defaults::defaultTautomerTransforms
RDKIT_MOLSTANDARDIZE_EXPORT const TautomerTransformDefs defaultTautomerTransforms
RDKit::MolStandardize::defaults::defaultTautomerTransformsv1
RDKIT_MOLSTANDARDIZE_EXPORT const TautomerTransformDefs defaultTautomerTransformsv1
RDKit::MolStandardize::TautomerTransformDefs
std::vector< std::tuple< std::string, std::string, std::string, std::string > > TautomerTransformDefs
Definition TautomerCatalogParams.h:28
RDKit
Std stuff.
Definition Abbreviations.h:19