RDKit
Open-source cheminformatics and machine learning.
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RDKit::MolStandardize::TransformCatalogParams Class Reference

#include <TransformCatalogParams.h>

Inheritance diagram for RDKit::MolStandardize::TransformCatalogParams:
RDCatalog::CatalogParams

Public Member Functions

 TransformCatalogParams ()
 
 TransformCatalogParams (const std::string &transformFile)
 
 TransformCatalogParams (std::istream &transformStream)
 
 TransformCatalogParams (const std::vector< std::pair< std::string, std::string > > &data)
 
 TransformCatalogParams (const TransformCatalogParams &other)
 
 ~TransformCatalogParams () override
 
unsigned int getNumTransformations () const
 
const std::vector< std::shared_ptr< ChemicalReaction > > & getTransformations () const
 
const ChemicalReactiongetTransformation (unsigned int fid) const
 
void toStream (std::ostream &) const override
 serializes (pickles) to a stream
 
std::string Serialize () const override
 returns a string with a serialized (pickled) representation
 
void initFromStream (std::istream &ss) override
 initializes from a stream pickle
 
void initFromString (const std::string &text) override
 initializes from a string pickle
 
void initializeTransforms () const
 
- Public Member Functions inherited from RDCatalog::CatalogParams
virtual ~CatalogParams ()=0
 
std::string getTypeStr () const
 returns our type string
 
void setTypeStr (const std::string &typeStr)
 sets our type string
 

Additional Inherited Members

- Protected Attributes inherited from RDCatalog::CatalogParams
std::string d_typeStr
 our type string
 

Detailed Description

Definition at line 26 of file TransformCatalogParams.h.

Constructor & Destructor Documentation

◆ TransformCatalogParams() [1/5]

RDKit::MolStandardize::TransformCatalogParams::TransformCatalogParams ( )
inline

Definition at line 29 of file TransformCatalogParams.h.

◆ TransformCatalogParams() [2/5]

RDKit::MolStandardize::TransformCatalogParams::TransformCatalogParams ( const std::string &  transformFile)

◆ TransformCatalogParams() [3/5]

RDKit::MolStandardize::TransformCatalogParams::TransformCatalogParams ( std::istream &  transformStream)

◆ TransformCatalogParams() [4/5]

RDKit::MolStandardize::TransformCatalogParams::TransformCatalogParams ( const std::vector< std::pair< std::string, std::string > > &  data)

◆ TransformCatalogParams() [5/5]

RDKit::MolStandardize::TransformCatalogParams::TransformCatalogParams ( const TransformCatalogParams other)

◆ ~TransformCatalogParams()

RDKit::MolStandardize::TransformCatalogParams::~TransformCatalogParams ( )
override

Member Function Documentation

◆ getNumTransformations()

unsigned int RDKit::MolStandardize::TransformCatalogParams::getNumTransformations ( ) const
inline

Definition at line 44 of file TransformCatalogParams.h.

◆ getTransformation()

const ChemicalReaction * RDKit::MolStandardize::TransformCatalogParams::getTransformation ( unsigned int  fid) const

◆ getTransformations()

const std::vector< std::shared_ptr< ChemicalReaction > > & RDKit::MolStandardize::TransformCatalogParams::getTransformations ( ) const

◆ initFromStream()

void RDKit::MolStandardize::TransformCatalogParams::initFromStream ( std::istream &  ss)
overridevirtual

initializes from a stream pickle

Implements RDCatalog::CatalogParams.

◆ initFromString()

void RDKit::MolStandardize::TransformCatalogParams::initFromString ( const std::string &  text)
overridevirtual

initializes from a string pickle

Implements RDCatalog::CatalogParams.

◆ initializeTransforms()

void RDKit::MolStandardize::TransformCatalogParams::initializeTransforms ( ) const

◆ Serialize()

std::string RDKit::MolStandardize::TransformCatalogParams::Serialize ( ) const
overridevirtual

returns a string with a serialized (pickled) representation

Implements RDCatalog::CatalogParams.

◆ toStream()

void RDKit::MolStandardize::TransformCatalogParams::toStream ( std::ostream &  ) const
overridevirtual

serializes (pickles) to a stream

Implements RDCatalog::CatalogParams.


The documentation for this class was generated from the following file: