RDKit::MolStandardize::FragmentCatalogParams Class Reference

#include <FragmentCatalogParams.h>

Inheritance diagram for RDKit::MolStandardize::FragmentCatalogParams:

Public Member Functions
	FragmentCatalogParams ()
	FragmentCatalogParams (const std::string &fgroupFile)
	FragmentCatalogParams (std::istream &fgroupStream)
	FragmentCatalogParams (const std::vector< std::pair< std::string, std::string > > &data)
	FragmentCatalogParams (const FragmentCatalogParams &other)
	~FragmentCatalogParams () override
unsigned int	getNumFuncGroups () const
const std::vector< std::shared_ptr< ROMol > > &	getFuncGroups () const
const ROMol *	getFuncGroup (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
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 24 of file FragmentCatalogParams.h.

Constructor & Destructor Documentation

FragmentCatalogParams() [1/5]

RDKit::MolStandardize::FragmentCatalogParams::FragmentCatalogParams ( )

inline

Definition at line 27 of file FragmentCatalogParams.h.

References RDCatalog::CatalogParams::d_typeStr.

Referenced by FragmentCatalogParams().

FragmentCatalogParams() [2/5]

RDKit::MolStandardize::FragmentCatalogParams::FragmentCatalogParams

(

const std::string &

fgroupFile

)

FragmentCatalogParams() [3/5]

RDKit::MolStandardize::FragmentCatalogParams::FragmentCatalogParams

(

std::istream &

fgroupStream

)

FragmentCatalogParams() [4/5]

RDKit::MolStandardize::FragmentCatalogParams::FragmentCatalogParams

(

const std::vector< std::pair< std::string, std::string > > &

data

)

FragmentCatalogParams() [5/5]

RDKit::MolStandardize::FragmentCatalogParams::FragmentCatalogParams

(

const FragmentCatalogParams &

other

)

References FragmentCatalogParams().

~FragmentCatalogParams()

RDKit::MolStandardize::FragmentCatalogParams::~FragmentCatalogParams ( )

override

Member Function Documentation

getFuncGroup()

const ROMol * RDKit::MolStandardize::FragmentCatalogParams::getFuncGroup

(

unsigned int

fid

)

const

getFuncGroups()

const std::vector< std::shared_ptr< ROMol > > & RDKit::MolStandardize::FragmentCatalogParams::getFuncGroups

(

)

const

getNumFuncGroups()

unsigned int RDKit::MolStandardize::FragmentCatalogParams::getNumFuncGroups ( ) const

inline

Definition at line 41 of file FragmentCatalogParams.h.

initFromStream()

void RDKit::MolStandardize::FragmentCatalogParams::initFromStream ( std::istream & ss )

overridevirtual

initializes from a stream pickle

Implements RDCatalog::CatalogParams.

initFromString()

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

overridevirtual

initializes from a string pickle

Implements RDCatalog::CatalogParams.

Serialize()

std::string RDKit::MolStandardize::FragmentCatalogParams::Serialize ( ) const

overridevirtual

returns a string with a serialized (pickled) representation

Implements RDCatalog::CatalogParams.

toStream()

void RDKit::MolStandardize::FragmentCatalogParams::toStream ( std::ostream & ) const

overridevirtual

serializes (pickles) to a stream

Implements RDCatalog::CatalogParams.

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

• FragmentCatalogParams.h