RDKit::MolCatalogEntry Class Reference

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

#include <MolCatalogEntry.h>

Inheritance diagram for RDKit::MolCatalogEntry:

List of all members.

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 ()
std::string	getDescription () const
	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
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
bool	hasProp (const char *key) const
	returns true if such a property exists
bool	hasProp (const std::string key) const
void	clearProp (const char *key) const
	clears a named property
void	clearProp (const std::string key) const
void	toStream (std::ostream &ss) const
	serializes this entry to the stream
std::string	Serialize () const
	returns a serialized (pickled) form of the entry
void	initFromStream (std::istream &ss)
	initialize from a stream containing a pickle
void	initFromString (const std::string &text)
	initialize from a string containing a pickle

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Detailed Description

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

Definition at line 17 of file MolCatalogEntry.h.

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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

(

)

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Member Function Documentation

std::string RDKit::MolCatalogEntry::getDescription

(

)

const [inline, virtual]

returns a text description of this entry

Implements RDCatalog::CatalogEntry.

Definition at line 41 of file MolCatalogEntry.h.

void RDKit::MolCatalogEntry::setDescription

(

std::string

val

)

[inline]

Definition at line 43 of file MolCatalogEntry.h.

unsigned int RDKit::MolCatalogEntry::getOrder

(

)

const [inline]

Definition at line 45 of file MolCatalogEntry.h.

void RDKit::MolCatalogEntry::setOrder

(

unsigned int

order

)

[inline]

Definition at line 46 of file MolCatalogEntry.h.

const ROMol* RDKit::MolCatalogEntry::getMol

(

)

const [inline]

Definition at line 48 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.

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]

Definition at line 62 of file MolCatalogEntry.h.

References setProp().

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]

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]

Definition at line 83 of file MolCatalogEntry.h.

References hasProp().

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]

Definition at line 92 of file MolCatalogEntry.h.

References clearProp().

void RDKit::MolCatalogEntry::toStream

(

std::ostream &

ss

)

const [virtual]

serializes this entry to the stream

Implements RDCatalog::CatalogEntry.

std::string RDKit::MolCatalogEntry::Serialize

(

)

const [virtual]

returns a serialized (pickled) form of the entry

Implements RDCatalog::CatalogEntry.

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().

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

• MolCatalogEntry.h