protocols::drug_design::ReactionBasedAnalogSampler::Product Struct Reference

#include <ReactionBasedAnalogSampler.hh>

Classes
struct	HashFunction

Public Member Functions
bool	operator== (const Product &p) const

Public Attributes
::RDKit::RWMolOP	rdmol_
std::string	smiles_
std::shared_ptr< ExplicitBitVect >	fp_
utility::vector1< core::Size >	frags_

Member Function Documentation

operator==()

bool protocols::drug_design::ReactionBasedAnalogSampler::Product::operator== ( const Product &  p ) const

inline

References smiles_.

Member Data Documentation

fp_

std::shared_ptr<ExplicitBitVect> protocols::drug_design::ReactionBasedAnalogSampler::Product::fp_

Referenced by protocols::drug_design::ReactionBasedAnalogSampler::run_reaction().

frags_

utility::vector1< core::Size > protocols::drug_design::ReactionBasedAnalogSampler::Product::frags_

Referenced by protocols::drug_design::ReactionBasedAnalogSampler::analog_search(), and protocols::drug_design::ReactionBasedAnalogSampler::run_reaction().

rdmol_

::RDKit::RWMolOP protocols::drug_design::ReactionBasedAnalogSampler::Product::rdmol_

Referenced by protocols::drug_design::ReactionBasedAnalogSampler::pair(), and protocols::drug_design::ReactionBasedAnalogSampler::run_reaction().

smiles_

std::string protocols::drug_design::ReactionBasedAnalogSampler::Product::smiles_

Referenced by protocols::drug_design::ReactionBasedAnalogSampler::Product::HashFunction::operator()(), operator==(), protocols::drug_design::ReactionBasedAnalogSampler::run_reaction(), and protocols::drug_design::ReactionBasedAnalogSampler::sample_candidate().

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

• src/protocols/drug_design/ReactionBasedAnalogSampler.hh