#include <RDProps.h>

Inheritance diagram for RDKit::RDProps:

Public Member Functions
	RDProps ()

	RDProps (const RDProps &rhs)

RDProps &	operator= (const RDProps &rhs)

	RDProps (RDProps &&o) noexcept=default

RDProps &	operator= (RDProps &&rhs) noexcept=default

void	clear ()

const Dict &	getDict () const
	gets the underlying Dictionary More...

Dict &	getDict ()

STR_VECT	getPropList (bool includePrivate=true, bool includeComputed=true) const
	returns a list with the names of our `properties` More...

template<typename T >
void	setProp (const std::string &key, T val, bool computed=false) const
	sets a `property` value More...

template<typename T >
void	getProp (const std::string &key, T &res) const
	allows retrieval of a particular property value More...

template<typename T >
T	getProp (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. More...

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

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. More...

void	clearProp (const std::string &key) const
	clears the value of a `property` More...

void	clearComputedProps () const
	clears all of our `computed` `properties` More...

void	updateProps (const RDProps &source, bool preserveExisting=false)
	update the properties from another More...

Protected Attributes
Dict	d_props

Detailed Description

Definition at line 14 of file RDProps.h.

Constructor & Destructor Documentation

◆ RDProps() [1/3]

RDKit::RDProps::RDProps ( )

inline

Definition at line 22 of file RDProps.h.

◆ RDProps() [2/3]

RDKit::RDProps::RDProps ( const RDProps & rhs )

inline

Definition at line 23 of file RDProps.h.

◆ RDProps() [3/3]

RDKit::RDProps::RDProps ( RDProps && o )

defaultnoexcept

Member Function Documentation

◆ clear()

void RDKit::RDProps::clear ( )

inline

Definition at line 34 of file RDProps.h.

References d_props, and RDKit::Dict::reset().

Referenced by RDKit::ROMol::ROMol().

◆ clearComputedProps()

void RDKit::RDProps::clearComputedProps ( ) const

inline

clears all of our computed properties

Definition at line 150 of file RDProps.h.

References RDKit::Dict::clearVal(), RDKit::detail::computedPropName, d_props, getPropIfPresent(), and RDKit::Dict::setVal().

◆ clearProp()

void RDKit::RDProps::clearProp ( const std::string & key ) const

inline

clears the value of a property

Notes:

if no property with name key exists, a KeyErrorException will be thrown.
if the property is marked as computed, it will also be removed from our list of computedProperties 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 137 of file RDProps.h.

References RDKit::Dict::clearVal(), RDKit::detail::computedPropName, d_props, getPropIfPresent(), and RDKit::Dict::setVal().

Referenced by RDKit::RGroupDecompData::relabelRGroup().

◆ getDict() [1/2]

Dict & RDKit::RDProps::getDict ( )

inline

Definition at line 37 of file RDProps.h.

References d_props.

◆ getDict() [2/2]

const Dict & RDKit::RDProps::getDict ( ) const

inline

gets the underlying Dictionary

Definition at line 36 of file RDProps.h.

References d_props.

Referenced by updateProps().

◆ getProp() [1/2]

template<typename T >

T RDKit::RDProps::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 113 of file RDProps.h.

References d_props, and RDKit::Dict::getVal().

◆ getProp() [2/2]

template<typename T >

void RDKit::RDProps::getProp	(	const std::string &	key,
		T &	res
	)		const

inline

allows retrieval of a particular property value

Parameters

key	the name under which the `property` should be stored. If a `property` is already stored under this name, it will be replaced.
res	a 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. 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 107 of file RDProps.h.

References d_props, and RDKit::Dict::getVal().

Referenced by RDKit::FileParserUtils::applyMolListPropToAtoms(), and RDKit::RGroupDecompData::relabelRGroup().

◆ getPropIfPresent()

template<typename T >

bool RDKit::RDProps::getPropIfPresent	(	const std::string &	key,
		T &	res
	)		const

inline

returns whether or not we have a property with name key and assigns the value if we do 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 121 of file RDProps.h.

References d_props, and RDKit::Dict::getValIfPresent().

Referenced by clearComputedProps(), clearProp(), RDKit::MolEnumerator::utils::getMolLinkNodes(), RDKit::RGroupData::getNumBondsToRlabels(), getPropList(), RDKit::RGroupDecompData::getRlabel(), and setProp().

◆ getPropList()

STR_VECT RDKit::RDProps::getPropList	(	bool	includePrivate = `true`,
		bool	includeComputed = `true`
	)		const

inline

returns a list with the names of our properties

Definition at line 45 of file RDProps.h.

References RDKit::detail::computedPropName, d_props, getPropIfPresent(), and RDKit::Dict::keys().

Referenced by RDKit::FileParserUtils::applyMolListPropsToAtoms(), and RDKit::FileParserUtils::processMolPropertyLists().

◆ hasProp()

bool RDKit::RDProps::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 126 of file RDProps.h.

References d_props, and RDKit::Dict::hasVal().

Referenced by RDKit::MolDraw2D_detail::addAtomIndices(), RDKit::MolDraw2D_detail::addBondIndices(), RDKit::queryAtomMissingChiralTag(), and RDKit::RGroupDecompData::relabelRGroup().

◆ operator=() [1/2]

RDProps & RDKit::RDProps::operator= ( const RDProps & rhs )

inline

Definition at line 24 of file RDProps.h.

References d_props.

Referenced by RDKit::Bond::operator=(), RDKit::Conformer::operator=(), RDKit::ROMol::operator=(), and RDKit::SubstanceGroup::operator=().

◆ operator=() [2/2]

RDProps & RDKit::RDProps::operator= ( RDProps && rhs )

defaultnoexcept

◆ setProp()

template<typename T >

void RDKit::RDProps::setProp	(	const std::string &	key,
		T	val,
		bool	computed = `false`
	)		const

inline

sets a property value

Parameters

key	the name under which the `property` should be stored. If a `property` is already stored under this name, it will be replaced.
val	the value to be stored
computed	(optional) allows the `property` to be flagged `computed`. 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 77 of file RDProps.h.

References RDKit::detail::computedPropName, d_props, getPropIfPresent(), and RDKit::Dict::setVal().

Referenced by RDKit::MolDraw2D_detail::addAtomIndices(), RDKit::MolDraw2D_detail::addBondIndices(), RDKit::FileParserUtils::applyMolListPropToAtoms(), RDKit::FileParserUtils::createAtomBoolPropertyList(), RDKit::FileParserUtils::createAtomDoublePropertyList(), RDKit::FileParserUtils::createAtomIntPropertyList(), RDKit::FileParserUtils::createAtomStringPropertyList(), RDKit::RGroupDecompData::relabelRGroup(), and RDKit::RGroupDecompData::setRlabel().

◆ updateProps()

void RDKit::RDProps::updateProps	(	const RDProps &	source,
		bool	preserveExisting = `false`
	)

inline

update the properties from another

Definition at line 167 of file RDProps.h.

References d_props, getDict(), and RDKit::Dict::update().

Member Data Documentation

◆ d_props

Dict RDKit::RDProps::d_props

mutableprotected

Definition at line 16 of file RDProps.h.

Referenced by clear(), clearComputedProps(), clearProp(), getDict(), getProp(), getPropIfPresent(), getPropList(), hasProp(), operator=(), setProp(), and updateProps().

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

RDProps.h

Public Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ RDProps() [1/3]

◆ RDProps() [2/3]

◆ RDProps() [3/3]

Member Function Documentation

◆ clear()

◆ clearComputedProps()

◆ clearProp()

◆ getDict() [1/2]

◆ getDict() [2/2]

◆ getProp() [1/2]

◆ getProp() [2/2]

◆ getPropIfPresent()

◆ getPropList()

◆ hasProp()

◆ operator=() [1/2]

◆ operator=() [2/2]

◆ setProp()

◆ updateProps()

Member Data Documentation

◆ d_props