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RDKit
Open-source cheminformatics and machine learning.
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EvenSamplePairsStrategy. More...
#include <EvenSamplePairs.h>
Public Member Functions | |
EvenSamplePairsStrategy () | |
EvenSamplePairsStrategy (const EvenSamplePairsStrategy &rhs) | |
virtual const char * | type () const |
virtual void | initializeStrategy (const ChemicalReaction &, const EnumerationTypes::BBS &) |
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... | |
std::string | stats () const |
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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) |
Friends | |
class | boost::serialization::access |
Additional Inherited Members | |
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static const boost::uint64_t | EnumerationOverflow |
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void | internalInitialize (const EnumerationTypes::RGROUPS &rgroups) |
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EnumerationTypes::RGROUPS | m_permutation |
EnumerationTypes::RGROUPS | m_permutationSizes |
boost::uint64_t | m_numPermutations |
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 54 of file EvenSamplePairs.h.
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inline |
Definition at line 70 of file EvenSamplePairs.h.
Referenced by copy().
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inline |
Definition at line 89 of file EvenSamplePairs.h.
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inlinevirtual |
copy the enumeration strategy complete with current state
Implements RDKit::EnumerationStrategyBase.
Definition at line 143 of file EvenSamplePairs.h.
References EvenSamplePairsStrategy(), and stats().
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inlinevirtual |
Returns how many permutations have been processed by this strategy.
Implements RDKit::EnumerationStrategyBase.
Definition at line 137 of file EvenSamplePairs.h.
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virtual |
Implements RDKit::EnumerationStrategyBase.
Referenced by type().
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virtual |
The current permutation {r1, r2, ...}.
Implements RDKit::EnumerationStrategyBase.
Referenced by type().
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inlinevirtual |
returns true if there are more permutations left random enumerators may always return true...
Implements RDKit::EnumerationStrategyBase.
Definition at line 141 of file EvenSamplePairs.h.
std::string RDKit::EvenSamplePairsStrategy::stats | ( | ) | const |
Referenced by copy().
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inlinevirtual |
Reimplemented from RDKit::EnumerationStrategyBase.
Definition at line 108 of file EvenSamplePairs.h.
References RDKit::EnumerationStrategyBase::initialize(), initializeStrategy(), and next().
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friend |
Definition at line 150 of file EvenSamplePairs.h.