BALL 1.5.0
Public Member Functions | List of all members
BALL::RGroupAssembler Class Reference

#include <BALL/STRUCTURE/rGroupAssembler.h>

Public Member Functions

 RGroupAssembler (String &scaffold, std::map< String, std::vector< String > > &rgroups)
 
 RGroupAssembler (std::vector< String > &scaffolds, std::map< String, std::vector< String > > &rgroups)
 
 ~RGroupAssembler ()
 
MoleculegenerateNextMolecule ()
 

Detailed Description

Definition at line 21 of file rGroupAssembler.h.

Constructor & Destructor Documentation

◆ RGroupAssembler() [1/2]

BALL::RGroupAssembler::RGroupAssembler ( String scaffold,
std::map< String, std::vector< String > > &  rgroups 
)

◆ RGroupAssembler() [2/2]

BALL::RGroupAssembler::RGroupAssembler ( std::vector< String > &  scaffolds,
std::map< String, std::vector< String > > &  rgroups 
)

◆ ~RGroupAssembler()

BALL::RGroupAssembler::~RGroupAssembler ( )

Member Function Documentation

◆ generateNextMolecule()

Molecule * BALL::RGroupAssembler::generateNextMolecule ( )

Generate the next combination of scaffold + R-group and return this molecule. If there are no more combination to be generated, null is returned.