RDKit::MolCatalogEntry Class Reference

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

#include <MolCatalogEntry.h>

Inheritance diagram for RDKit::MolCatalogEntry:

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 ROMol *	getMol () 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 17 of file MolCatalogEntry.h.

Constructor & Destructor Documentation

RDKit::MolCatalogEntry::MolCatalogEntry ( )

inline

Definition at line 20 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 35 of file MolCatalogEntry.h.

References initFromString().

RDKit::MolCatalogEntry::~MolCatalogEntry

(

)

Member Function Documentation

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

inline

clears a named property

Definition at line 88 of file MolCatalogEntry.h.

References RDKit::Dict::clearVal().

Referenced by clearProp().

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 92 of file MolCatalogEntry.h.

References clearProp().

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

inlinevirtual

returns a text description of this entry

Implements RDCatalog::CatalogEntry.

Definition at line 41 of file MolCatalogEntry.h.

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

inline

Definition at line 48 of file MolCatalogEntry.h.

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

inline

Definition at line 45 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 68 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 73 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 78 of file MolCatalogEntry.h.

References RDKit::Dict::hasVal().

Referenced by hasProp().

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 83 of file MolCatalogEntry.h.

References hasProp().

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

virtual

initialize from a stream containing a pickle

Implements RDCatalog::CatalogEntry.

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

virtual

initialize from a string containing a pickle

Implements RDCatalog::CatalogEntry.

Referenced by MolCatalogEntry().

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

virtual

returns a serialized (pickled) form of the entry

Implements RDCatalog::CatalogEntry.

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

inline

Definition at line 43 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.

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

inline

Definition at line 46 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 57 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 62 of file MolCatalogEntry.h.

References setProp().

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

virtual

serializes this entry to the stream

Implements RDCatalog::CatalogEntry.

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

• MolCatalogEntry.h