RDKit::EnumerateLibraryBase Class Reference

Base class for enumerating chemical reactions from collections of. More...

#include <EnumerateBase.h>

Inheritance diagram for RDKit::EnumerateLibraryBase:

Public Member Functions
	EnumerateLibraryBase ()
	default constructor More...
	EnumerateLibraryBase (const ChemicalReaction &rxn, EnumerationStrategyBase *enumerator=0)
	construct with a chemical reaction and an enumeration strategy More...
	EnumerateLibraryBase (const EnumerateLibraryBase &rhs)
	Copy constructor. More...
virtual	~EnumerateLibraryBase ()
virtual	operator bool () const
	Are there any enumerations left? More...
void	reset ()
	reset the enumeration to the beginning. More...
const ChemicalReaction &	getReaction () const
	returns the underlying chemical reaction More...
const EnumerationStrategyBase &	getEnumerator ()
	return the current enumeration strategy More...
virtual std::vector< MOL_SPTR_VECT >	next ()=0
	get the next set of products (See run_Reactants) for details More...
virtual std::vector< std::vector< std::string > >	nextSmiles ()
	get the next set of products as smiles More...
const EnumerationTypes::RGROUPS &	getPosition () const
	Get the current position into the reagent vectors. More...
std::string	getState () const
	Get the current state of the enumerator. More...
void	setState (const std::string &)
	Set the current state of the enumerator. More...
void	resetState ()
	Reset the enumerator to the beginning. More...
virtual void	toStream (std::ostream &ss) const =0
	serializes (pickles) to a stream More...
virtual std::string	Serialize () const
	returns a string with a serialized (pickled) representation More...
virtual void	initFromStream (std::istream &ss)=0
	initializes from a stream pickle More...
virtual void	initFromString (const std::string &text)
	initializes from a string pickle More...

Protected Attributes
ChemicalReaction	m_rxn
boost::shared_ptr< EnumerationStrategyBase >	m_enumerator
boost::shared_ptr< EnumerationStrategyBase >	m_initialEnumerator

Detailed Description

Base class for enumerating chemical reactions from collections of.

basic usage:

EnumerateLibraryBase &enumerator;
while (enumerator) {
  MOL_SPTR_VECT res = enumerator.next();
  // do something with enumeration products here
}

See Reaction.h for more details on how ChemicalReactions are used.

Definition at line 63 of file EnumerateBase.h.

Constructor & Destructor Documentation

EnumerateLibraryBase() [1/3]

RDKit::EnumerateLibraryBase::EnumerateLibraryBase ( )

inline

default constructor

Definition at line 71 of file EnumerateBase.h.

EnumerateLibraryBase() [2/3]

RDKit::EnumerateLibraryBase::EnumerateLibraryBase ( const ChemicalReaction &  rxn, EnumerationStrategyBase *  enumerator = 0  )

inline

construct with a chemical reaction and an enumeration strategy

Definition at line 74 of file EnumerateBase.h.

References RDKit::ChemicalReaction::initReactantMatchers().

EnumerateLibraryBase() [3/3]

RDKit::EnumerateLibraryBase::EnumerateLibraryBase ( const EnumerateLibraryBase &  rhs )

inline

Copy constructor.

Definition at line 83 of file EnumerateBase.h.

~EnumerateLibraryBase()

virtual RDKit::EnumerateLibraryBase::~EnumerateLibraryBase ( )

inlinevirtual

Definition at line 88 of file EnumerateBase.h.

Member Function Documentation

getEnumerator()

const EnumerationStrategyBase& RDKit::EnumerateLibraryBase::getEnumerator ( )

inline

return the current enumeration strategy

Definition at line 107 of file EnumerateBase.h.

References PRECONDITION, and RDLog::toStream().

getPosition()

const EnumerationTypes::RGROUPS& RDKit::EnumerateLibraryBase::getPosition

(

)

const

Get the current position into the reagent vectors.

getReaction()

const ChemicalReaction& RDKit::EnumerateLibraryBase::getReaction ( ) const

inline

returns the underlying chemical reaction

Definition at line 104 of file EnumerateBase.h.

getState()

std::string RDKit::EnumerateLibraryBase::getState

(

)

const

Get the current state of the enumerator.

initFromStream()

virtual void RDKit::EnumerateLibraryBase::initFromStream ( std::istream &  ss )

pure virtual

initializes from a stream pickle

Implemented in RDKit::EnumerateLibrary.

initFromString()

virtual void RDKit::EnumerateLibraryBase::initFromString ( const std::string &  text )

inlinevirtual

initializes from a string pickle

Definition at line 157 of file EnumerateBase.h.

References RDKit::EnumerationStrategyPickler::fromPickle(), RDKit::ChemicalReaction::getNumAgentTemplates(), RDKit::ChemicalReaction::getNumProductTemplates(), RDKit::ChemicalReaction::getNumReactantTemplates(), RDKit::EnumerationStrategyPickler::pickle(), RDKit::ReactionPickler::pickleReaction(), and RDKit::ReactionPickler::reactionFromPickle().

next()

virtual std::vector<MOL_SPTR_VECT> RDKit::EnumerateLibraryBase::next ( )

pure virtual

get the next set of products (See run_Reactants) for details

Implemented in RDKit::EnumerateLibrary.

nextSmiles()

virtual std::vector<std::vector<std::string> > RDKit::EnumerateLibraryBase::nextSmiles ( )

virtual

get the next set of products as smiles

operator bool()

virtual RDKit::EnumerateLibraryBase::operator bool ( ) const

inlinevirtual

Are there any enumerations left?

Definition at line 91 of file EnumerateBase.h.

References PRECONDITION.

reset()

void RDKit::EnumerateLibraryBase::reset ( )

inline

reset the enumeration to the beginning.

Definition at line 97 of file EnumerateBase.h.

resetState()

void RDKit::EnumerateLibraryBase::resetState

(

)

Reset the enumerator to the beginning.

Serialize()

virtual std::string RDKit::EnumerateLibraryBase::Serialize ( ) const

inlinevirtual

returns a string with a serialized (pickled) representation

Definition at line 147 of file EnumerateBase.h.

References RDLog::toStream().

setState()

void RDKit::EnumerateLibraryBase::setState

(

const std::string &

)

Set the current state of the enumerator.

toStream()

virtual void RDKit::EnumerateLibraryBase::toStream ( std::ostream &  ss ) const

pure virtual

serializes (pickles) to a stream

Implemented in RDKit::EnumerateLibrary.

Member Data Documentation

m_enumerator

boost::shared_ptr<EnumerationStrategyBase> RDKit::EnumerateLibraryBase::m_enumerator

protected

Definition at line 66 of file EnumerateBase.h.

m_initialEnumerator

boost::shared_ptr<EnumerationStrategyBase> RDKit::EnumerateLibraryBase::m_initialEnumerator

protected

Definition at line 67 of file EnumerateBase.h.

m_rxn

ChemicalReaction RDKit::EnumerateLibraryBase::m_rxn

protected

Definition at line 65 of file EnumerateBase.h.

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

• EnumerateBase.h