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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 |
void | initialize (const ChemicalReaction &reaction, const EnumerationTypes::BBS &building_blocks) |
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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 55 of file EvenSamplePairs.h.
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inline |
Definition at line 72 of file EvenSamplePairs.h.
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inline |
Definition at line 91 of file EvenSamplePairs.h.
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inlinevirtual |
copy the enumeration strategy complete with current state
Implements RDKit::EnumerationStrategyBase.
Definition at line 145 of file EvenSamplePairs.h.
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inlinevirtual |
Returns how many permutations have been processed by this strategy.
Implements RDKit::EnumerationStrategyBase.
Definition at line 139 of file EvenSamplePairs.h.
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inline |
This is a class for enumerating RGroups using Cartesian Products of reagents.
basic usage:
std::vector<MOL_SPTR_VECT> bbs; bbs.push_back( bbs_for_reactants_1 ); bbs.push_back( bbs_for_reactants_2 ); EvenSamplePairsStrategy rgroups; rgroups.initialize(rxn, bbs); for(boost::uint64_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); ... }
Definition at line 141 of file EnumerationStrategyBase.h.
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virtual |
Implements RDKit::EnumerationStrategyBase.
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virtual |
The current permutation {r1, r2, ...}.
Implements RDKit::EnumerationStrategyBase.
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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 143 of file EvenSamplePairs.h.
std::string RDKit::EvenSamplePairsStrategy::stats | ( | ) | const |
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inlinevirtual |
Reimplemented from RDKit::EnumerationStrategyBase.
Definition at line 110 of file EvenSamplePairs.h.
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friend |
Definition at line 152 of file EvenSamplePairs.h.