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

#include <FilterCatalogEntry.h>

Inheritance diagram for RDKit::FilterCatalogEntry:
RDCatalog::CatalogEntry

Public Member Functions

 FilterCatalogEntry ()
 
 FilterCatalogEntry (const std::string &name, const FilterMatcherBase &matcher)
 
 FilterCatalogEntry (const std::string &name, boost::shared_ptr< FilterMatcherBase > matcher)
 
 FilterCatalogEntry (const FilterCatalogEntry &rhs)
 
virtual ~FilterCatalogEntry ()
 
bool isValid () const
 Returns true if the Filters stored in this catalog entry are valid. More...
 
std::string getDescription () const
 Returns the description of the catalog entry. More...
 
void setDescription (const std::string &description)
 Sets the description of the catalog entry. More...
 
Properties
STR_VECT getPropList () const
 returns a list with the names of our properties More...
 
template<typename T >
void setProp (const char *key, T val)
 sets a property value More...
 
template<typename T >
void setProp (const std::string &key, T val)
 
template<typename T >
void getProp (const char *key, T &res) const
 allows retrieval of a particular property value More...
 
template<typename T >
void getProp (const std::string &key, T &res) const
 
template<typename T >
getProp (const char *key) const
 
template<typename T >
getProp (const std::string &key) const
 
template<typename T >
bool getPropIfPresent (const char *key, T &res) const
 
template<typename T >
bool getPropIfPresent (const std::string &key, T &res) const
 
bool hasProp (const char *key) const
 returns whether or not we have a property with name key More...
 
bool hasProp (const std::string &key) const
 
void clearProp (const char *key)
 clears the value of a property More...
 
void clearProp (const std::string &key)
 
DictgetProps ()
 
const DictgetProps () const
 
void setProps (const Dict &props)
 
bool getFilterMatches (const ROMol &mol, std::vector< FilterMatch > &matchVect) const
 Returns the matching filters for this catalog entry. More...
 
bool hasFilterMatch (const ROMol &mol) const
 Returns true if the filters in this catalog entry match the molecule. 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::CatalogEntry
virtual ~CatalogEntry ()=0
 
void setBitId (int bid)
 sets our bit Id More...
 
int getBitId () const
 returns our bit Id More...
 

Detailed Description

Definition at line 54 of file FilterCatalogEntry.h.

Constructor & Destructor Documentation

RDKit::FilterCatalogEntry::FilterCatalogEntry ( )
inline

Definition at line 60 of file FilterCatalogEntry.h.

RDKit::FilterCatalogEntry::FilterCatalogEntry ( const std::string &  name,
const FilterMatcherBase matcher 
)
inline

Definition at line 62 of file FilterCatalogEntry.h.

References setDescription().

RDKit::FilterCatalogEntry::FilterCatalogEntry ( const std::string &  name,
boost::shared_ptr< FilterMatcherBase matcher 
)
inline

Definition at line 67 of file FilterCatalogEntry.h.

References setDescription().

RDKit::FilterCatalogEntry::FilterCatalogEntry ( const FilterCatalogEntry rhs)
inline

Definition at line 73 of file FilterCatalogEntry.h.

virtual RDKit::FilterCatalogEntry::~FilterCatalogEntry ( )
inlinevirtual

Definition at line 78 of file FilterCatalogEntry.h.

Member Function Documentation

void RDKit::FilterCatalogEntry::clearProp ( const char *  key)
inline

clears the value of a property

Definition at line 177 of file FilterCatalogEntry.h.

void RDKit::FilterCatalogEntry::clearProp ( const std::string &  key)
inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 182 of file FilterCatalogEntry.h.

References RDKit::Dict::clearVal().

std::string RDKit::FilterCatalogEntry::getDescription ( ) const
virtual

Returns the description of the catalog entry.

Implements RDCatalog::CatalogEntry.

Referenced by isValid().

bool RDKit::FilterCatalogEntry::getFilterMatches ( const ROMol mol,
std::vector< FilterMatch > &  matchVect 
) const
inline

Returns the matching filters for this catalog entry.

Definition at line 198 of file FilterCatalogEntry.h.

References isValid().

template<typename T >
void RDKit::FilterCatalogEntry::getProp ( const char *  key,
T &  res 
) const
inline

allows retrieval of a particular property value

Parameters
keythe name under which the property should be stored. If a property is already stored under this name, it will be replaced.
resa reference to the storage location for the value.

Notes:

  • if no property with name key exists, a KeyErrorException will be thrown.
  • the boost::lexical_cast machinery is used to attempt type conversions. If this fails, a boost::bad_lexical_cast exception will be thrown.

Definition at line 137 of file FilterCatalogEntry.h.

References RDKit::Dict::getVal().

template<typename T >
void RDKit::FilterCatalogEntry::getProp ( const std::string &  key,
T &  res 
) const
inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 142 of file FilterCatalogEntry.h.

References RDKit::Dict::getVal().

template<typename T >
T RDKit::FilterCatalogEntry::getProp ( const char *  key) const
inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 147 of file FilterCatalogEntry.h.

References RDKit::Dict::getVal().

template<typename T >
T RDKit::FilterCatalogEntry::getProp ( const std::string &  key) const
inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 152 of file FilterCatalogEntry.h.

References RDKit::Dict::getVal().

template<typename T >
bool RDKit::FilterCatalogEntry::getPropIfPresent ( const char *  key,
T &  res 
) const
inline

returns whether or not we have a property with name key and assigns the value if we do

Definition at line 159 of file FilterCatalogEntry.h.

References RDKit::Dict::getValIfPresent().

template<typename T >
bool RDKit::FilterCatalogEntry::getPropIfPresent ( const std::string &  key,
T &  res 
) const
inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 164 of file FilterCatalogEntry.h.

References RDKit::Dict::getValIfPresent().

STR_VECT RDKit::FilterCatalogEntry::getPropList ( ) const
inline

returns a list with the names of our properties

Definition at line 100 of file FilterCatalogEntry.h.

References RDKit::Dict::keys().

Dict& RDKit::FilterCatalogEntry::getProps ( )
inline

Properties usually contain the reference and source for the catalog entry.

Definition at line 188 of file FilterCatalogEntry.h.

const Dict& RDKit::FilterCatalogEntry::getProps ( ) const
inline

Definition at line 189 of file FilterCatalogEntry.h.

bool RDKit::FilterCatalogEntry::hasFilterMatch ( const ROMol mol) const
inline

Returns true if the filters in this catalog entry match the molecule.

Definition at line 209 of file FilterCatalogEntry.h.

References RDKit::Dict::getValIfPresent(), initFromStream(), initFromString(), isValid(), RDKit::Dict::keys(), RDUNUSED_PARAM, RDKit::Dict::reset(), Serialize(), RDKit::Dict::setVal(), and toStream().

bool RDKit::FilterCatalogEntry::hasProp ( const char *  key) const
inline

returns whether or not we have a property with name key

Definition at line 169 of file FilterCatalogEntry.h.

References RDKit::Dict::hasVal().

bool RDKit::FilterCatalogEntry::hasProp ( const std::string &  key) const
inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 171 of file FilterCatalogEntry.h.

References RDKit::Dict::hasVal().

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

initializes from a stream pickle

Implements RDCatalog::CatalogEntry.

Referenced by hasFilterMatch().

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

initializes from a string pickle

Implements RDCatalog::CatalogEntry.

Referenced by hasFilterMatch().

bool RDKit::FilterCatalogEntry::isValid ( ) const
inline

Returns true if the Filters stored in this catalog entry are valid.

Definition at line 83 of file FilterCatalogEntry.h.

References getDescription(), and setDescription().

Referenced by getFilterMatches(), and hasFilterMatch().

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

returns a string with a serialized (pickled) representation

Implements RDCatalog::CatalogEntry.

Referenced by hasFilterMatch().

void RDKit::FilterCatalogEntry::setDescription ( const std::string &  description)

Sets the description of the catalog entry.

Referenced by FilterCatalogEntry(), and isValid().

template<typename T >
void RDKit::FilterCatalogEntry::setProp ( const char *  key,
val 
)
inline

sets a property value

Parameters
keythe name under which the property should be stored. If a property is already stored under this name, it will be replaced.
valthe value to be stored

Definition at line 110 of file FilterCatalogEntry.h.

template<typename T >
void RDKit::FilterCatalogEntry::setProp ( const std::string &  key,
val 
)
inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 116 of file FilterCatalogEntry.h.

References RDKit::Dict::setVal().

void RDKit::FilterCatalogEntry::setProps ( const Dict props)
inline

Definition at line 190 of file FilterCatalogEntry.h.

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

serializes (pickles) to a stream

Implements RDCatalog::CatalogEntry.

Referenced by hasFilterMatch().


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