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RDKit
Open-source cheminformatics and machine learning.
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This is a class for fully randomly sampling reagents. More...
#include <RandomSample.h>
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... | |
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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) |
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 |
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 65 of file RandomSample.h.
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inline |
Definition at line 71 of file RandomSample.h.
References RDKit::EnumerationStrategyBase::initialize().
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inlinevirtual |
copy the enumeration strategy complete with current state
Implements RDKit::EnumerationStrategyBase.
Definition at line 112 of file RandomSample.h.
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inlinevirtual |
Returns how many permutations have been processed by this strategy.
Implements RDKit::EnumerationStrategyBase.
Definition at line 107 of file RandomSample.h.
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inlinevirtual |
Implements RDKit::EnumerationStrategyBase.
Definition at line 84 of file RandomSample.h.
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inlinevirtual |
The current permutation {r1, r2, ...}.
Implements RDKit::EnumerationStrategyBase.
Definition at line 97 of file RandomSample.h.
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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 110 of file RandomSample.h.
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inlinevirtual |
Reimplemented from RDKit::EnumerationStrategyBase.
Definition at line 94 of file RandomSample.h.