protocols::drug_design::ReactionBasedAnalogSampler::Reagent Struct Reference

#include <ReactionBasedAnalogSampler.hh>

Public Member Functions
bool	operator< (const Reagent &r) const

Public Attributes
::RDKit::ROMolOP	rdmol_
std::shared_ptr< ExplicitBitVect >	fp_
std::string	rxn_
core::Size	no_

Member Function Documentation

operator<()

bool protocols::drug_design::ReactionBasedAnalogSampler::Reagent::operator< ( const Reagent &  r ) const

inline

References no_.

Member Data Documentation

fp_

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

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

no_

core::Size protocols::drug_design::ReactionBasedAnalogSampler::Reagent::no_

Referenced by protocols::drug_design::ReactionBasedAnalogSampler::load_all_reagents(), and operator<().

rdmol_

::RDKit::ROMolOP protocols::drug_design::ReactionBasedAnalogSampler::Reagent::rdmol_

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

rxn_

std::string protocols::drug_design::ReactionBasedAnalogSampler::Reagent::rxn_

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

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

• src/protocols/drug_design/ReactionBasedAnalogSampler.hh