RDKit::FilterCatalogParams Class Reference

#include <FilterCatalog.h>

Inheritance diagram for RDKit::FilterCatalogParams:

Public Types
enum	FilterCatalogs {   PAINS_A = (1u << 1) , PAINS_B = (1u << 2) , PAINS_C = (1u << 3) , PAINS = PAINS_A | PAINS_B | PAINS_C ,   BRENK = (1u << 4) , NIH = (1u << 5) , ZINC = (1u << 6) , CHEMBL_Glaxo = (1u << 7) ,   CHEMBL_Dundee = (1u << 8) , CHEMBL_BMS = (1u << 9) , CHEMBL_SureChEMBL = (1u << 10) , CHEMBL_MLSMR = (1u << 11) ,   CHEMBL_Inpharmatica = (1u << 12) , CHEMBL_LINT = (1u << 13) , CHEMBL , ALL = PAINS | BRENK | NIH | ZINC | CHEMBL }

Public Member Functions
	FilterCatalogParams ()
	FilterCatalogParams (FilterCatalogs catalogs)
	FilterCatalogParams (const FilterCatalogParams &other)
	~FilterCatalogParams () override
virtual bool	addCatalog (FilterCatalogs catalogs)
const std::vector< FilterCatalogs > &	getCatalogs () const
	Returns the existing list of FilterCatalogs to be used.
virtual void	fillCatalog (FilterCatalog &catalog) const
	Fill a catalog with the appropriate entries.
void	toStream (std::ostream &ss) 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 42 of file FilterCatalog.h.

Member Enumeration Documentation

FilterCatalogs

enum RDKit::FilterCatalogParams::FilterCatalogs

Enumerator
PAINS_A
PAINS_B
PAINS_C
PAINS
BRENK
NIH
ZINC
CHEMBL_Glaxo
CHEMBL_Dundee
CHEMBL_BMS
CHEMBL_SureChEMBL
CHEMBL_MLSMR
CHEMBL_Inpharmatica
CHEMBL_LINT
CHEMBL
ALL

Definition at line 45 of file FilterCatalog.h.

Constructor & Destructor Documentation

FilterCatalogParams() [1/3]

RDKit::FilterCatalogParams::FilterCatalogParams ( )

inline

Definition at line 68 of file FilterCatalog.h.

References RDCatalog::CatalogParams::setTypeStr().

Referenced by FilterCatalogParams().

FilterCatalogParams() [2/3]

RDKit::FilterCatalogParams::FilterCatalogParams ( FilterCatalogs catalogs )

inline

Definition at line 72 of file FilterCatalog.h.

References addCatalog(), and RDCatalog::CatalogParams::setTypeStr().

FilterCatalogParams() [3/3]

RDKit::FilterCatalogParams::FilterCatalogParams ( const FilterCatalogParams & other )

inline

Definition at line 77 of file FilterCatalog.h.

References FilterCatalogParams().

~FilterCatalogParams()

RDKit::FilterCatalogParams::~FilterCatalogParams ( )

inlineoverride

Definition at line 80 of file FilterCatalog.h.

Member Function Documentation

addCatalog()

virtual bool RDKit::FilterCatalogParams::addCatalog ( FilterCatalogs catalogs )

virtual

Adds an existing FilterCatalog specification to be used in the FilterCatalog

Specifies an existing filter catalog to be used.

Parameters

catalogs

One of the enumerated known FilterCatalogs

Referenced by FilterCatalogParams().

fillCatalog()

virtual void RDKit::FilterCatalogParams::fillCatalog ( FilterCatalog & catalog ) const

virtual

Fill a catalog with the appropriate entries.

getCatalogs()

const std::vector< FilterCatalogs > & RDKit::FilterCatalogParams::getCatalogs ( ) const

inline

Returns the existing list of FilterCatalogs to be used.

Definition at line 95 of file FilterCatalog.h.

initFromStream()

void RDKit::FilterCatalogParams::initFromStream ( std::istream & ss )

overridevirtual

initializes from a stream pickle

Implements RDCatalog::CatalogParams.

initFromString()

void RDKit::FilterCatalogParams::initFromString ( const std::string & text )

overridevirtual

initializes from a string pickle

Implements RDCatalog::CatalogParams.

Serialize()

std::string RDKit::FilterCatalogParams::Serialize ( ) const

overridevirtual

returns a string with a serialized (pickled) representation

Implements RDCatalog::CatalogParams.

toStream()

void RDKit::FilterCatalogParams::toStream ( std::ostream & ss ) 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:

• FilterCatalog.h