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

#include <CartesianProduct.h>

Inheritance diagram for RDKit::CartesianProductStrategy:
RDKit::EnumerationStrategyBase

Public Member Functions

 CartesianProductStrategy ()
 
void initializeStrategy (const ChemicalReaction &, const EnumerationTypes::BBS &) override
 
const chartype () const override
 
const EnumerationTypes::RGROUPSnext () 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
 
EnumerationStrategyBasecopy () 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::RGROUPSgetPosition () 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.


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