protocols::ligand_evolution::Reagent Class Reference

Internal class to handle reagent information more easily. More...

#include <FragmentLibrary.hh>

Public Member Functions
	Reagent (std::string const &name, std::string const &reagent_smiles)
	~Reagent ()=default
Reagent &	operator= (Reagent const &other)=delete
	Reagent (Reagent const &other)=delete
std::string	name () const
std::shared_ptr< RDKit::SparseIntVect< unsigned int > >	fingerprint ()
RDKit::RWMOL_SPTR	mol ()

Private Attributes
std::string	name_
RDKit::RWMOL_SPTR	mol_
std::shared_ptr< RDKit::SparseIntVect< unsigned int > >	fingerprint_

Detailed Description

Internal class to handle reagent information more easily.

Constructor & Destructor Documentation

Reagent() [1/2]

protocols::ligand_evolution::Reagent::Reagent	(	std::string const &	name,
		std::string const &	reagent_smiles
	)

~Reagent()

protocols::ligand_evolution::Reagent::~Reagent ( )

default

Reagent() [2/2]

protocols::ligand_evolution::Reagent::Reagent ( Reagent const &  other )

delete

Member Function Documentation

fingerprint()

std::shared_ptr< RDKit::SparseIntVect< unsigned int > > protocols::ligand_evolution::Reagent::fingerprint ( )

inline

References fingerprint_.

mol()

RDKit::RWMOL_SPTR protocols::ligand_evolution::Reagent::mol ( )

inline

References mol_.

name()

std::string protocols::ligand_evolution::Reagent::name ( ) const

inline

References name_.

operator=()

Reagent& protocols::ligand_evolution::Reagent::operator= ( Reagent const &  other )

delete

Member Data Documentation

fingerprint_

std::shared_ptr< RDKit::SparseIntVect< unsigned int > > protocols::ligand_evolution::Reagent::fingerprint_

private

Referenced by fingerprint().

mol_

RDKit::RWMOL_SPTR protocols::ligand_evolution::Reagent::mol_

private

Referenced by mol().

name_

std::string protocols::ligand_evolution::Reagent::name_

private

Referenced by name().

---

The documentation for this class was generated from the following files:

• src/protocols/ligand_evolution/FragmentLibrary.hh
• src/protocols/ligand_evolution/FragmentLibrary.cc