RDKit: RDKit::RandomSampleStrategy Class Reference

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RDKit::RandomSampleStrategy Class Reference

This is a class for fully randomly sampling reagents. More...

`#include <RandomSample.h>`

Inheritance diagram for RDKit::RandomSampleStrategy:

## Public Member Functions
| RandomSampleStrategy ()
virtual void | initializeStrategy (const ChemicalReaction &, const EnumerationTypes::BBS &)
virtual const char * | type () const
virtual const EnumerationTypes::RGROUPS & | next ()
| The current permutation {r1, r2, ...}. More...
virtual boost::uint64_t | getPermutationIdx () const
| Returns how many permutations have been processed by this strategy. More...
virtual | operator bool () const
EnumerationStrategyBase * | copy () const
| copy the enumeration strategy complete with current state More...
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. More...
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 fully randomly sampling reagents.

basic usage:

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

    RandomSampleStrategy rgroups;
    rgroups.initialize(rxn, 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 64 of file RandomSample.h.

## Constructor & Destructor Documentation

RDKit::RandomSampleStrategy::RandomSampleStrategy | ( |  | ) |
| inline

Definition at line 70 of file RandomSample.h.

References RDKit::EnumerationStrategyBase::initialize(), and RDKit::EnumerationStrategyBase::m_permutation.

Referenced by copy().

## Member Function Documentation

EnumerationStrategyBase* RDKit::RandomSampleStrategy::copy | ( |  | ) | const
| inlinevirtual

copy the enumeration strategy complete with current state

Implements RDKit::EnumerationStrategyBase.

Definition at line 111 of file RandomSample.h.

References RDKit::EnumerationStrategyBase::m_permutationSizes, and RandomSampleStrategy().

virtual boost::uint64_t RDKit::RandomSampleStrategy::getPermutationIdx | ( |  | ) | const
| inlinevirtual

Returns how many permutations have been processed by this strategy.

Implements RDKit::EnumerationStrategyBase.

Definition at line 106 of file RandomSample.h.

virtual void RDKit::RandomSampleStrategy::initializeStrategy | ( | const ChemicalReaction & | ,
|  | const EnumerationTypes::BBS & |
| ) |  |
| inlinevirtual

Implements RDKit::EnumerationStrategyBase.

Definition at line 83 of file RandomSample.h.

References RDKit::EnumerationStrategyBase::m_permutationSizes.

virtual const EnumerationTypes::RGROUPS& RDKit::RandomSampleStrategy::next | ( |  | ) |
| inlinevirtual

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

Implements RDKit::EnumerationStrategyBase.

Definition at line 96 of file RandomSample.h.

References RDKit::EnumerationStrategyBase::m_permutation.

virtual RDKit::RandomSampleStrategy::operator bool | ( |  | ) | const
| inlinevirtual

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

Implements RDKit::EnumerationStrategyBase.

Definition at line 109 of file RandomSample.h.

virtual const char* RDKit::RandomSampleStrategy::type | ( |  | ) | const
| inlinevirtual

Reimplemented from RDKit::EnumerationStrategyBase.

Definition at line 93 of file RandomSample.h.

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

- RandomSample.h