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

This class is used to store ROMol objects in a MolCatalog. More...

#include <MolCatalogEntry.h>

Inheritance diagram for RDKit::MolCatalogEntry:
RDCatalog::CatalogEntry

Public Member Functions

 MolCatalogEntry ()
 
 MolCatalogEntry (const MolCatalogEntry &other)
 copy constructor More...
 
 MolCatalogEntry (const ROMol *omol)
 create an entry to hold the provided ROMol More...
 
 MolCatalogEntry (const std::string &pickle)
 construct from a pickle More...
 
 ~MolCatalogEntry ()
 
std::string getDescription () const
 returns a text description of this entry More...
 
void setDescription (std::string val)
 
unsigned int getOrder () const
 
void setOrder (unsigned int order)
 
const ROMolgetMol () const
 
void setMol (const ROMol *molPtr)
 hold the provided ROMol More...
 
template<typename T >
void setProp (const char *key, T &val) const
 set a named property More...
 
template<typename T >
void setProp (const std::string &key, T &val) const
 
template<typename T >
void getProp (const char *key, T &res) const
 get the value of a named property More...
 
template<typename T >
void getProp (const std::string &key, T &res) const
 
bool hasProp (const char *key) const
 returns true if such a property exists More...
 
bool hasProp (const std::string &key) const
 
void clearProp (const char *key) const
 clears a named property More...
 
void clearProp (const std::string &key) const
 
void toStream (std::ostream &ss) const
 serializes this entry to the stream More...
 
std::string Serialize () const
 returns a serialized (pickled) form of the entry More...
 
void initFromStream (std::istream &ss)
 initialize from a stream containing a pickle More...
 
void initFromString (const std::string &text)
 initialize from a string containing a 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

This class is used to store ROMol objects in a MolCatalog.

Definition at line 16 of file MolCatalogEntry.h.

Constructor & Destructor Documentation

RDKit::MolCatalogEntry::MolCatalogEntry ( )
inline

Definition at line 18 of file MolCatalogEntry.h.

References RDCatalog::CatalogEntry::setBitId().

RDKit::MolCatalogEntry::MolCatalogEntry ( const MolCatalogEntry other)

copy constructor

RDKit::MolCatalogEntry::MolCatalogEntry ( const ROMol omol)

create an entry to hold the provided ROMol

The MolCatalogEntry takes ownership of the pointer

RDKit::MolCatalogEntry::MolCatalogEntry ( const std::string &  pickle)
inline

construct from a pickle

Definition at line 33 of file MolCatalogEntry.h.

References initFromString(), and ~MolCatalogEntry().

RDKit::MolCatalogEntry::~MolCatalogEntry ( )

Referenced by MolCatalogEntry().

Member Function Documentation

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

clears a named property

Definition at line 84 of file MolCatalogEntry.h.

References RDKit::Dict::clearVal().

void RDKit::MolCatalogEntry::clearProp ( 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 86 of file MolCatalogEntry.h.

References clearProp(), initFromStream(), initFromString(), Serialize(), and toStream().

Referenced by clearProp().

std::string RDKit::MolCatalogEntry::getDescription ( ) const
inlinevirtual

returns a text description of this entry

Implements RDCatalog::CatalogEntry.

Definition at line 37 of file MolCatalogEntry.h.

const ROMol* RDKit::MolCatalogEntry::getMol ( ) const
inline

Definition at line 44 of file MolCatalogEntry.h.

References setMol().

unsigned int RDKit::MolCatalogEntry::getOrder ( ) const
inline

Definition at line 41 of file MolCatalogEntry.h.

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

get the value of a named property

Definition at line 66 of file MolCatalogEntry.h.

References RDKit::Dict::getVal().

Referenced by getProp().

template<typename T >
void RDKit::MolCatalogEntry::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 71 of file MolCatalogEntry.h.

References getProp().

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

returns true if such a property exists

Definition at line 76 of file MolCatalogEntry.h.

References RDKit::Dict::hasVal().

bool RDKit::MolCatalogEntry::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 81 of file MolCatalogEntry.h.

References hasProp().

Referenced by hasProp().

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

initialize from a stream containing a pickle

Implements RDCatalog::CatalogEntry.

Referenced by clearProp().

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

initialize from a string containing a pickle

Implements RDCatalog::CatalogEntry.

Referenced by clearProp(), and MolCatalogEntry().

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

returns a serialized (pickled) form of the entry

Implements RDCatalog::CatalogEntry.

Referenced by clearProp().

void RDKit::MolCatalogEntry::setDescription ( std::string  val)
inline

Definition at line 39 of file MolCatalogEntry.h.

void RDKit::MolCatalogEntry::setMol ( const ROMol molPtr)

hold the provided ROMol

The MolCatalogEntry takes ownership of the pointer. If the MolCatalogEntry already has a molecule, this one will be deleted.

Referenced by getMol().

void RDKit::MolCatalogEntry::setOrder ( unsigned int  order)
inline

Definition at line 42 of file MolCatalogEntry.h.

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

set a named property

Definition at line 54 of file MolCatalogEntry.h.

References RDKit::Dict::setVal().

Referenced by setProp().

template<typename T >
void RDKit::MolCatalogEntry::setProp ( const std::string &  key,
T &  val 
) 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 60 of file MolCatalogEntry.h.

References setProp().

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

serializes this entry to the stream

Implements RDCatalog::CatalogEntry.

Referenced by clearProp().


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