protocols::ligand_evolution::Reaction Class Reference

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

#include <FragmentLibrary.hh>

Public Member Functions
	Reaction (std::string const &name, std::string const &reaction_smiles, core::Size n_reagents)
	~Reaction ()=default
Reaction &	operator= (Reaction const &other)=delete
	Reaction (Reaction const &other)=delete
core::Size	random_reagent_index (core::Size position) const
	returns the index of a random reagent in a FragmentLibraries reagents_ usable for the given position in this reaction More...
core::Size	calculate_possible_molecules ()
	Calculates and returns how many molecules possible with this reaction. More...
core::Size	n_positions () const
	Returns the number positions with this reaction. More...
std::string	name () const
utility::vector1< core::Size > const &	reagents (core::Size pos) const
void	add_reagent (core::Size pos, core::Size reagent_idx)
core::Size	possible_molecules () const
std::shared_ptr< RDKit::ChemicalReaction >	reac ()

Private Attributes
std::string	name_
utility::vector1< utility::vector1< core::Size > >	reagents_
std::shared_ptr< RDKit::ChemicalReaction >	reac_
core::Size	possible_molecules_ = 1

Detailed Description

Internal class to handle reaction information more easily.

Constructor & Destructor Documentation

Reaction() [1/2]

protocols::ligand_evolution::Reaction::Reaction	(	std::string const &	name,
		std::string const &	reaction_smiles,
		core::Size	n_reagents
	)

References reac_, and reagents_.

~Reaction()

protocols::ligand_evolution::Reaction::~Reaction ( )

default

Reaction() [2/2]

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

delete

Member Function Documentation

add_reagent()

void protocols::ligand_evolution::Reaction::add_reagent ( core::Size  pos, core::Size  reagent_idx  )

inline

References reagents_.

calculate_possible_molecules()

core::Size protocols::ligand_evolution::Reaction::calculate_possible_molecules

(

)

Calculates and returns how many molecules possible with this reaction.

References possible_molecules_, and reagents_.

n_positions()

core::Size protocols::ligand_evolution::Reaction::n_positions

(

)

const

Returns the number positions with this reaction.

References reagents_.

name()

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

inline

References name_.

operator=()

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

delete

possible_molecules()

core::Size protocols::ligand_evolution::Reaction::possible_molecules ( ) const

inline

References possible_molecules_.

random_reagent_index()

core::Size protocols::ligand_evolution::Reaction::random_reagent_index

(

core::Size

position

)

const

returns the index of a random reagent in a FragmentLibraries reagents_ usable for the given position in this reaction

References reagents_.

reac()

std::shared_ptr< RDKit::ChemicalReaction > protocols::ligand_evolution::Reaction::reac ( )

inline

References reac_.

reagents()

utility::vector1< core::Size > const& protocols::ligand_evolution::Reaction::reagents ( core::Size  pos ) const

inline

References reagents_.

Member Data Documentation

name_

std::string protocols::ligand_evolution::Reaction::name_

private

Referenced by name().

possible_molecules_

core::Size protocols::ligand_evolution::Reaction::possible_molecules_ = 1

private

Referenced by calculate_possible_molecules(), and possible_molecules().

reac_

std::shared_ptr< RDKit::ChemicalReaction > protocols::ligand_evolution::Reaction::reac_

private

Referenced by reac(), and Reaction().

reagents_

utility::vector1< utility::vector1< core::Size > > protocols::ligand_evolution::Reaction::reagents_

private

Referenced by add_reagent(), calculate_possible_molecules(), n_positions(), random_reagent_index(), Reaction(), and reagents().

---

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

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