RDKit::MolBundle Class Reference

MolBundle contains a collection of related ROMols. More...

#include <MolBundle.h>

Inheritance diagram for RDKit::MolBundle:

Public Member Functions
	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	addMol (boost::shared_ptr< ROMol > nmol)
	adds a new molecule and returns the total number of 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

Protected Attributes
std::vector< boost::shared_ptr< ROMol > >	d_mols
Protected Attributes inherited from RDKit::RDProps
Dict	d_props

Detailed Description

MolBundle contains a collection of related ROMols.

This is designed to allow handling things like enumerating link nodes, polymers, etc.

Definition at line 59 of file MolBundle.h.

Constructor & Destructor Documentation

MolBundle() [1/3]

RDKit::MolBundle::MolBundle ( )

inline

Definition at line 61 of file MolBundle.h.

MolBundle() [2/3]

RDKit::MolBundle::MolBundle ( const MolBundle & other )

inline

copy constructor

Definition at line 64 of file MolBundle.h.

References d_mols, and RDKit::rdvalue_is().

MolBundle() [3/3]

RDKit::MolBundle::MolBundle ( const std::string & pkl )

inline

Definition at line 65 of file MolBundle.h.

References initFromString(), and RDKit::rdvalue_is().

~MolBundle()

virtual RDKit::MolBundle::~MolBundle ( )

inlinevirtual

Definition at line 66 of file MolBundle.h.

Member Function Documentation

addMol()

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

inlinevirtual

adds a new molecule and returns the total number of molecules

Reimplemented in RDKit::FixedMolSizeMolBundle.

Definition at line 76 of file MolBundle.h.

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

empty()

virtual bool RDKit::MolBundle::empty ( ) const

inlinevirtual

returns whether or not the bundle is empty

Definition at line 84 of file MolBundle.h.

References d_mols.

getMol()

virtual const boost::shared_ptr< ROMol > RDKit::MolBundle::getMol ( size_t idx ) const

inlinevirtual

returns a particular molecule in the bundle

Definition at line 87 of file MolBundle.h.

References d_mols.

Referenced by operator[]().

getMols()

virtual const std::vector< boost::shared_ptr< ROMol > > & RDKit::MolBundle::getMols ( ) const

inlinevirtual

returns our molecules

Definition at line 71 of file MolBundle.h.

References d_mols.

initFromStream()

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

inline

initializes from a stream pickle

Definition at line 115 of file MolBundle.h.

References PRECONDITION, RDUNUSED_PARAM, and RDKit::rdvalue_is().

Referenced by initFromString().

initFromString()

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

inline

initializes from a string pickle

Definition at line 125 of file MolBundle.h.

References initFromStream(), and RDKit::rdvalue_is().

Referenced by MolBundle().

operator=()

MolBundle & RDKit::MolBundle::operator= ( const MolBundle & other )

default

operator[]()

virtual const boost::shared_ptr< ROMol > RDKit::MolBundle::operator[] ( size_t idx ) const

inlinevirtual

returns a particular molecule from the bundle

Definition at line 94 of file MolBundle.h.

References getMol().

serialize()

std::string RDKit::MolBundle::serialize ( ) const

inline

returns a string with a serialized (pickled) representation

Definition at line 109 of file MolBundle.h.

References RDKit::rdvalue_is(), and toStream().

size()

virtual size_t RDKit::MolBundle::size ( ) const

inlinevirtual

returns the number of molecules from the bundle

Definition at line 82 of file MolBundle.h.

References d_mols.

toStream()

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

inline

serializes (pickles) to a stream

Definition at line 99 of file MolBundle.h.

References PRECONDITION, RDUNUSED_PARAM, and RDKit::rdvalue_is().

Referenced by serialize().

Member Data Documentation

d_mols

std::vector<boost::shared_ptr<ROMol> > RDKit::MolBundle::d_mols

protected

Definition at line 159 of file MolBundle.h.

Referenced by addMol(), RDKit::FixedMolSizeMolBundle::addMol(), empty(), getMol(), getMols(), MolBundle(), and size().

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

• MolBundle.h