RDKit::EvenSamplePairsStrategy Class Reference

EvenSamplePairsStrategy. More...

#include <EvenSamplePairs.h>

Inheritance diagram for RDKit::EvenSamplePairsStrategy:

Public Member Functions
	EvenSamplePairsStrategy ()
	EvenSamplePairsStrategy (const EvenSamplePairsStrategy &rhs)
const char *	type () const override
void	initializeStrategy (const ChemicalReaction &, const EnumerationTypes::BBS &) override
const EnumerationTypes::RGROUPS &	next () override
	The current permutation {r1, r2, ...}.
boost::uint64_t	getPermutationIdx () const override
	Returns how many permutations have been processed by this strategy.
	operator bool () const override
EnumerationStrategyBase *	copy () const override
	copy the enumeration strategy complete with current state
std::string	stats () const
void	initialize (const ChemicalReaction &reaction, const EnumerationTypes::BBS &building_blocks)
Public Member Functions inherited from RDKit::EnumerationStrategyBase
	EnumerationStrategyBase ()
virtual	~EnumerationStrategyBase ()
void	initialize (const ChemicalReaction &reaction, const EnumerationTypes::BBS &building_blocks)
const EnumerationTypes::RGROUPS &	getPosition () const
	The current position in the enumeration.
boost::uint64_t	getNumPermutations () const
bool	skip (boost::uint64_t skipCount)

Friends
class	boost::serialization::access

Additional Inherited Members
Static Public Attributes inherited from RDKit::EnumerationStrategyBase
static const boost::uint64_t	EnumerationOverflow
Protected Member Functions inherited from RDKit::EnumerationStrategyBase
void	internalInitialize (const EnumerationTypes::RGROUPS &rgroups)
Protected Attributes inherited from RDKit::EnumerationStrategyBase
EnumerationTypes::RGROUPS	m_permutation
EnumerationTypes::RGROUPS	m_permutationSizes
boost::uint64_t	m_numPermutations {}

Detailed Description

EvenSamplePairsStrategy.

Randomly sample Pairs evenly from a collection of building blocks This is a good strategy for choosing a relatively small selection of building blocks from a larger set. As the amount of work needed to retrieve the next evenly sample building block grows with the number of samples, this method performs progressively worse as the number of samples gets larger.

See EnumeartionStrategyBase for more details.

Definition at line 55 of file EvenSamplePairs.h.

Constructor & Destructor Documentation

EvenSamplePairsStrategy() [1/2]

RDKit::EvenSamplePairsStrategy::EvenSamplePairsStrategy ( )

inline

Definition at line 72 of file EvenSamplePairs.h.

EvenSamplePairsStrategy() [2/2]

RDKit::EvenSamplePairsStrategy::EvenSamplePairsStrategy ( const EvenSamplePairsStrategy & rhs )

inline

Definition at line 81 of file EvenSamplePairs.h.

Member Function Documentation

copy()

EnumerationStrategyBase * RDKit::EvenSamplePairsStrategy::copy ( ) const

inlineoverridevirtual

copy the enumeration strategy complete with current state

Implements RDKit::EnumerationStrategyBase.

Definition at line 135 of file EvenSamplePairs.h.

getPermutationIdx()

boost::uint64_t RDKit::EvenSamplePairsStrategy::getPermutationIdx ( ) const

inlineoverridevirtual

Returns how many permutations have been processed by this strategy.

Implements RDKit::EnumerationStrategyBase.

Definition at line 129 of file EvenSamplePairs.h.

initialize()

void RDKit::EnumerationStrategyBase::initialize ( const ChemicalReaction & reaction, const EnumerationTypes::BBS & building_blocks )

inline

This is a class for enumerating RGroups using Cartesian Products of reagents.

basic usage:

std::vector<MOL_SPTR_VECT> bbs;
bbs.push_back( bbs_for_reactants_1 );
bbs.push_back( bbs_for_reactants_2 );

EvenSamplePairsStrategy rgroups;
rgroups.initialize(rxn, bbs);
for(boost::uint64_t i=0; i<num_samples && rgroups; ++i) {
  MOL_SPTR_VECT rvect = getReactantsFromRGroups(bbs, rgroups.next());
  std::vector<MOL_SPTR_VECT> lprops = rxn.RunReactants(rvect);
  ...
}

Definition at line 145 of file EnumerationStrategyBase.h.

initializeStrategy()

void RDKit::EvenSamplePairsStrategy::initializeStrategy ( const ChemicalReaction & , const EnumerationTypes::BBS &  )

overridevirtual

Implements RDKit::EnumerationStrategyBase.

next()

const EnumerationTypes::RGROUPS & RDKit::EvenSamplePairsStrategy::next ( )

overridevirtual

The current permutation {r1, r2, ...}.

Implements RDKit::EnumerationStrategyBase.

operator bool()

RDKit::EvenSamplePairsStrategy::operator bool ( ) const

inlineoverridevirtual

returns true if there are more permutations left random enumerators may always return true...

Implements RDKit::EnumerationStrategyBase.

Definition at line 133 of file EvenSamplePairs.h.

stats()

std::string RDKit::EvenSamplePairsStrategy::stats

(

)

const

type()

const char * RDKit::EvenSamplePairsStrategy::type ( ) const

inlineoverridevirtual

Reimplemented from RDKit::EnumerationStrategyBase.

Definition at line 100 of file EvenSamplePairs.h.

Friends And Related Symbol Documentation

boost::serialization::access

friend class boost::serialization::access

friend

Definition at line 142 of file EvenSamplePairs.h.

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

• EvenSamplePairs.h