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
	MolCatalogEntry (const ROMol *omol)
	create an entry to hold the provided ROMol
	MolCatalogEntry (const std::string &pickle)
	construct from a pickle
	~MolCatalogEntry () override
std::string	getDescription () const override
	returns a text description of this entry
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
template<typename T >
void	setProp (const char *key, T &val) const
	set a named property
template<typename T >
void	setProp (const std::string &key, T &val) const
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
template<typename T >
void	getProp (const char *key, T &res) const
	get the value of a named property
template<typename T >
void	getProp (const std::string &key, T &res) const
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
bool	hasProp (const char *key) const
	returns true if such a property exists
bool	hasProp (const std::string &key) const
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
void	clearProp (const char *key) const
	clears a named property
void	clearProp (const std::string &key) const
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
void	toStream (std::ostream &ss) const override
	serializes this entry to the stream
std::string	Serialize () const override
	returns a serialized (pickled) form of the entry
void	initFromStream (std::istream &ss) override
	initialize from a stream containing a pickle
void	initFromString (const std::string &text) override
	initialize from a string containing a pickle
Public Member Functions inherited from RDCatalog::CatalogEntry
virtual	~CatalogEntry ()=0
void	setBitId (int bid)
	sets our bit Id
int	getBitId () const
	returns our bit Id

Detailed Description

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

Definition at line 17 of file MolCatalogEntry.h.

Constructor & Destructor Documentation

MolCatalogEntry() [1/4]

RDKit::MolCatalogEntry::MolCatalogEntry ( )

inline

Definition at line 19 of file MolCatalogEntry.h.

MolCatalogEntry() [2/4]

RDKit::MolCatalogEntry::MolCatalogEntry

(

const MolCatalogEntry &

other

)

copy constructor

MolCatalogEntry() [3/4]

RDKit::MolCatalogEntry::MolCatalogEntry

(

const ROMol *

omol

)

create an entry to hold the provided ROMol

The MolCatalogEntry takes ownership of the pointer

MolCatalogEntry() [4/4]

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

inline

construct from a pickle

Definition at line 34 of file MolCatalogEntry.h.

~MolCatalogEntry()

RDKit::MolCatalogEntry::~MolCatalogEntry ( )

override

Member Function Documentation

clearProp() [1/2]

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

inline

clears a named property

Definition at line 87 of file MolCatalogEntry.h.

clearProp() [2/2]

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 89 of file MolCatalogEntry.h.

References clearProp().

Referenced by clearProp().

getDescription()

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

inlineoverridevirtual

returns a text description of this entry

Implements RDCatalog::CatalogEntry.

Definition at line 38 of file MolCatalogEntry.h.

getMol()

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

inline

Definition at line 45 of file MolCatalogEntry.h.

getOrder()

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

inline

Definition at line 42 of file MolCatalogEntry.h.

getProp() [1/2]

template<typename T >

void RDKit::MolCatalogEntry::getProp ( const char *  key, T &  res  ) const

inline

get the value of a named property

Definition at line 67 of file MolCatalogEntry.h.

getProp() [2/2]

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 72 of file MolCatalogEntry.h.

hasProp() [1/2]

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

inline

returns true if such a property exists

Definition at line 77 of file MolCatalogEntry.h.

hasProp() [2/2]

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 84 of file MolCatalogEntry.h.

References hasProp().

Referenced by hasProp().

initFromStream()

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

overridevirtual

initialize from a stream containing a pickle

Implements RDCatalog::CatalogEntry.

initFromString()

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

overridevirtual

initialize from a string containing a pickle

Implements RDCatalog::CatalogEntry.

Serialize()

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

overridevirtual

returns a serialized (pickled) form of the entry

Implements RDCatalog::CatalogEntry.

setDescription()

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

inline

Definition at line 40 of file MolCatalogEntry.h.

setMol()

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.

setOrder()

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

inline

Definition at line 43 of file MolCatalogEntry.h.

setProp() [1/2]

template<typename T >

void RDKit::MolCatalogEntry::setProp ( const char *  key, T &  val  ) const

inline

set a named property

Definition at line 55 of file MolCatalogEntry.h.

setProp() [2/2]

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 61 of file MolCatalogEntry.h.

toStream()

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

overridevirtual

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