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) const
 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 42 of file FilterCatalog.h.

Member Enumeration Documentation

◆ FilterCatalogs

Enumerator
PAINS_A 
PAINS_B 
PAINS_C 
PAINS 
BRENK 
NIH 
ZINC 
ALL 

Definition at line 45 of file FilterCatalog.h.

Constructor & Destructor Documentation

◆ FilterCatalogParams() [1/3]

RDKit::FilterCatalogParams::FilterCatalogParams ( )
inline

Definition at line 58 of file FilterCatalog.h.

◆ FilterCatalogParams() [2/3]

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

Definition at line 62 of file FilterCatalog.h.

◆ FilterCatalogParams() [3/3]

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

Definition at line 67 of file FilterCatalog.h.

◆ ~FilterCatalogParams()

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

Definition at line 70 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.

Specifies an existing filter catalog to be used.

Parameters
catalogsOne of the enumerated known FilterCatalogs

◆ 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 85 of file FilterCatalog.h.

◆ initFromStream()

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

initializes from a stream pickle

Implements RDCatalog::CatalogParams.

◆ initFromString()

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

initializes from a string pickle

Implements RDCatalog::CatalogParams.

◆ Serialize()

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

returns a string with a serialized (pickled) representation

Implements RDCatalog::CatalogParams.

◆ toStream()

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

serializes (pickles) to a stream

Implements RDCatalog::CatalogParams.


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