RDKit::CartesianProductStrategy Class Reference

#include <CartesianProduct.h>

Inheritance diagram for RDKit::CartesianProductStrategy:

Public Member Functions
	CartesianProductStrategy ()
void	initializeStrategy (const ChemicalReaction &, const EnumerationTypes::BBS &) override
const char *	type () const 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
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)

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

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

CartesianProductStrategy produces a standard walk through all possible reagent combinations:

(0,0,0), (1,0,0), (2,0,0) ...

basic usage:

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

  RGRUOPS num_bbs;
  num_bbs.push_back(bbs[0].size());
  num_bbs.push_back(bbs[1].size());

  CartesianProductStrategy rgroups(num_bbs);
  for(size_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);
    ...
  }

See EnumerationStrategyBase for more details and usage.

Definition at line 70 of file CartesianProduct.h.

Constructor & Destructor Documentation

CartesianProductStrategy()

RDKit::CartesianProductStrategy::CartesianProductStrategy ( )

inline

Definition at line 75 of file CartesianProduct.h.

Member Function Documentation

copy()

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

inlineoverridevirtual

copy the enumeration strategy complete with current state

Implements RDKit::EnumerationStrategyBase.

Definition at line 103 of file CartesianProduct.h.

getPermutationIdx()

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

inlineoverridevirtual

Returns how many permutations have been processed by this strategy.

Implements RDKit::EnumerationStrategyBase.

Definition at line 97 of file CartesianProduct.h.

initialize()

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

inline

Initialize the enumerator based on the reaction and the supplied building blocks This is the standard API point. This calls the derived class's initializeStrategy method which must be implemented

Definition at line 145 of file EnumerationStrategyBase.h.

initializeStrategy()

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

inlineoverridevirtual

Implements RDKit::EnumerationStrategyBase.

Definition at line 79 of file CartesianProduct.h.

next()

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

inlineoverridevirtual

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

Implements RDKit::EnumerationStrategyBase.

Definition at line 87 of file CartesianProduct.h.

operator bool()

RDKit::CartesianProductStrategy::operator bool ( ) const

inlineoverridevirtual

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

Implements RDKit::EnumerationStrategyBase.

Definition at line 101 of file CartesianProduct.h.

type()

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

inlineoverridevirtual

Reimplemented from RDKit::EnumerationStrategyBase.

Definition at line 84 of file CartesianProduct.h.

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

• CartesianProduct.h