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

#include <FilterCatalog.h>

Inheritance diagram for RDKit::FilterCatalogParams:
RDCatalog::CatalogParams

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), ALL = PAINS | BRENK | NIH | ZINC
}
 

Public Member Functions

 FilterCatalogParams ()
 
 FilterCatalogParams (FilterCatalogs catalogs)
 
 FilterCatalogParams (const FilterCatalogParams &other)
 
virtual ~FilterCatalogParams ()
 
virtual bool addCatalog (FilterCatalogs catalogs)
 Adds an existing FilterCatalog specification to be used in the. More...
 
const std::vector< FilterCatalogs > & getCatalogs () const
 Returns the existing list of FilterCatalogs to be used. More...
 
virtual void fillCatalog (FilterCatalog &catalog)
 Fill a catalog with the appropriate entries. More...
 
virtual void toStream (std::ostream &ss) const
 serializes (pickles) to a stream More...
 
virtual std::string Serialize () const
 returns a string with a serialized (pickled) representation More...
 
virtual void initFromStream (std::istream &ss)
 initializes from a stream pickle More...
 
virtual void initFromString (const std::string &text)
 initializes from a string pickle More...
 
- Public Member Functions inherited from RDCatalog::CatalogParams
virtual ~CatalogParams ()=0
 
std::string getTypeStr () const
 returns our type string More...
 
void setTypeStr (const std::string &typeStr)
 sets our type string More...
 

Additional Inherited Members

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

Detailed Description

Definition at line 41 of file FilterCatalog.h.

Member Enumeration Documentation

Enumerator
PAINS_A 
PAINS_B 
PAINS_C 
PAINS 
BRENK 
NIH 
ZINC 
ALL 

Definition at line 43 of file FilterCatalog.h.

Constructor & Destructor Documentation

RDKit::FilterCatalogParams::FilterCatalogParams ( )
inline

Definition at line 56 of file FilterCatalog.h.

References RDCatalog::CatalogParams::setTypeStr().

RDKit::FilterCatalogParams::FilterCatalogParams ( FilterCatalogs  catalogs)
inline

Definition at line 60 of file FilterCatalog.h.

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

RDKit::FilterCatalogParams::FilterCatalogParams ( const FilterCatalogParams other)
inline

Definition at line 65 of file FilterCatalog.h.

virtual RDKit::FilterCatalogParams::~FilterCatalogParams ( )
inlinevirtual

Definition at line 68 of file FilterCatalog.h.

References addCatalog().

Member Function Documentation

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

Adds an existing FilterCatalog specification to be used in the.

Specifies an existing filter catalog to be used.

Parameters
catalogsOne of the enumerated known FilterCatalogs

Referenced by FilterCatalogParams(), and ~FilterCatalogParams().

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

Fill a catalog with the appropriate entries.

Referenced by getCatalogs().

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

Returns the existing list of FilterCatalogs to be used.

Definition at line 83 of file FilterCatalog.h.

References fillCatalog(), initFromStream(), initFromString(), RDUNUSED_PARAM, Serialize(), and toStream().

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

initializes from a stream pickle

Implements RDCatalog::CatalogParams.

Referenced by getCatalogs().

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

initializes from a string pickle

Implements RDCatalog::CatalogParams.

Referenced by getCatalogs().

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

returns a string with a serialized (pickled) representation

Implements RDCatalog::CatalogParams.

Referenced by RDKit::FilterCatalog::FilterCatalog(), and getCatalogs().

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

serializes (pickles) to a stream

Implements RDCatalog::CatalogParams.

Referenced by getCatalogs().


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