#include <MolBundle.h>

Inheritance diagram for RDKit::FixedMolSizeMolBundle:

Public Member Functions
	FixedMolSizeMolBundle ()

	FixedMolSizeMolBundle (const FixedMolSizeMolBundle &other)
	copy constructor

	~FixedMolSizeMolBundle () override=default

size_t	addMol (boost::shared_ptr< ROMol > nmol) override

Public Member Functions inherited from RDKit::MolBundle
	MolBundle ()

	MolBundle (const MolBundle &other)
	copy constructor

	MolBundle (const std::string &pkl)

virtual	~MolBundle ()

MolBundle &	operator= (const MolBundle &other)=default

virtual const std::vector< boost::shared_ptr< ROMol > > &	getMols () const
	returns our molecules

virtual size_t	size () const
	returns the number of molecules from the bundle

virtual bool	empty () const
	returns whether or not the bundle is empty

virtual const boost::shared_ptr< ROMol >	getMol (size_t idx) const
	returns a particular molecule in the bundle

virtual const boost::shared_ptr< ROMol >	operator[] (size_t idx) const
	returns a particular molecule from the bundle

void	toStream (std::ostream &ss) const
	serializes (pickles) to a stream

std::string	serialize () const
	returns a string with a serialized (pickled) representation

void	initFromStream (std::istream &ss)
	initializes from a stream pickle

void	initFromString (const std::string &text)
	initializes from a string pickle

Public Member Functions inherited from RDKit::RDProps
	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

Dict &	getDict ()

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

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

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

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.

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.

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

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

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

Additional Inherited Members
Protected Attributes inherited from RDKit::MolBundle
std::vector< boost::shared_ptr< ROMol > >	d_mols

Protected Attributes inherited from RDKit::RDProps
Dict	d_props

Detailed Description

FixedMolSizeMolBundle contains a collection of ROMols with the same number of atoms and bonds.

This is designed to allow handling things like enhanced stereochemistry, but can no doubt be (ab)used in other ways.

Implementation note: at the moment this isn't taking advantage of the fact that the number of atoms and bonds remains constant. This may be used in the future to allow this to be more efficient.

Definition at line 173 of file MolBundle.h.

Constructor & Destructor Documentation

◆ FixedMolSizeMolBundle() [1/2]

RDKit::FixedMolSizeMolBundle::FixedMolSizeMolBundle ( )

inline

Definition at line 175 of file MolBundle.h.

◆ FixedMolSizeMolBundle() [2/2]

RDKit::FixedMolSizeMolBundle::FixedMolSizeMolBundle ( const FixedMolSizeMolBundle & other )

inline

copy constructor

Definition at line 178 of file MolBundle.h.

◆ ~FixedMolSizeMolBundle()

RDKit::FixedMolSizeMolBundle::~FixedMolSizeMolBundle ( )

overridedefault

Member Function Documentation

◆ addMol()

size_t RDKit::FixedMolSizeMolBundle::addMol ( boost::shared_ptr< ROMol > nmol )

inlineoverridevirtual

adds a new molecule and returns the total number of molecules enforces that the new molecule has the same number of atoms and bonds as the molecules that are already there.

Reimplemented from RDKit::MolBundle.

Definition at line 186 of file MolBundle.h.

References RDKit::MolBundle::d_mols, PRECONDITION, and RDKit::rdvalue_is().

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

MolBundle.h

Public Member Functions