RDKit
Open-source cheminformatics and machine learning.
RDKit::RandomSampleAllBBsStrategy Class Reference

This is a class for randomly enumerating reagents that ensures all reagents. More...

#include <RandomSampleAllBBs.h>

Inheritance diagram for RDKit::RandomSampleAllBBsStrategy:
RDKit::EnumerationStrategyBase

Public Member Functions

 RandomSampleAllBBsStrategy ()
 
void initializeStrategy (const ChemicalReaction &, const EnumerationTypes::BBS &)
 
virtual const char * type () const
 
virtual const EnumerationTypes::RGROUPSnext ()
 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
 
EnumerationStrategyBasecopy () const
 copy the enumeration strategy complete with current state More...
 
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::RGROUPSgetPosition () 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 randomly enumerating reagents that ensures all reagents.

RandomSampleAllBBsStrategy Randomly sample rgroup indices

basic usage:

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

RandomSampleAllBBsStrategy 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 68 of file RandomSampleAllBBs.h.

Constructor & Destructor Documentation

◆ RandomSampleAllBBsStrategy()

RDKit::RandomSampleAllBBsStrategy::RandomSampleAllBBsStrategy ( )
inline

Definition at line 78 of file RandomSampleAllBBs.h.

Member Function Documentation

◆ copy()

EnumerationStrategyBase* RDKit::RandomSampleAllBBsStrategy::copy ( ) const
inlinevirtual

copy the enumeration strategy complete with current state

Implements RDKit::EnumerationStrategyBase.

Definition at line 134 of file RandomSampleAllBBs.h.

◆ getPermutationIdx()

virtual boost::uint64_t RDKit::RandomSampleAllBBsStrategy::getPermutationIdx ( ) const
inlinevirtual

Returns how many permutations have been processed by this strategy.

Implements RDKit::EnumerationStrategyBase.

Definition at line 128 of file RandomSampleAllBBs.h.

◆ initialize()

void RDKit::EnumerationStrategyBase::initialize
inline

Initialize the enumerator based on the reaction and the supplied building blocks This is the standard API point.

Definition at line 141 of file EnumerationStrategyBase.h.

◆ initializeStrategy()

void RDKit::RandomSampleAllBBsStrategy::initializeStrategy ( const ChemicalReaction ,
const EnumerationTypes::BBS  
)
inlinevirtual

Implements RDKit::EnumerationStrategyBase.

Definition at line 92 of file RandomSampleAllBBs.h.

◆ next()

virtual const EnumerationTypes::RGROUPS& RDKit::RandomSampleAllBBsStrategy::next ( )
inlinevirtual

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

Implements RDKit::EnumerationStrategyBase.

Definition at line 111 of file RandomSampleAllBBs.h.

◆ operator bool()

virtual RDKit::RandomSampleAllBBsStrategy::operator bool ( ) const
inlinevirtual

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

Implements RDKit::EnumerationStrategyBase.

Definition at line 132 of file RandomSampleAllBBs.h.

◆ type()

virtual const char* RDKit::RandomSampleAllBBsStrategy::type ( ) const
inlinevirtual

Reimplemented from RDKit::EnumerationStrategyBase.

Definition at line 108 of file RandomSampleAllBBs.h.


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