RDKit
Open-source cheminformatics and machine learning.
RDKit::RGroupDecomposition Class Reference

#include <RGroupDecomp.h>

Public Member Functions

 RGroupDecomposition (const ROMol &core, const RGroupDecompositionParameters &params=RGroupDecompositionParameters())
 
 RGroupDecomposition (const std::vector< ROMOL_SPTR > &cores, const RGroupDecompositionParameters &params=RGroupDecompositionParameters())
 
 ~RGroupDecomposition ()
 
int add (const ROMol &mol)
 
bool process ()
 
RGroupRows getRGroupsAsRows () const
 return rgroups in row order group[row][attachment_point] = ROMol More...
 
RGroupColumns getRGroupsAsColumns () const
 return rgroups in column order group[attachment_point][row] = ROMol More...
 

Detailed Description

Definition at line 93 of file RGroupDecomp.h.

Constructor & Destructor Documentation

RDKit::RGroupDecomposition::RGroupDecomposition ( const ROMol core,
const RGroupDecompositionParameters params = RGroupDecompositionParameters() 
)
RDKit::RGroupDecomposition::RGroupDecomposition ( const std::vector< ROMOL_SPTR > &  cores,
const RGroupDecompositionParameters params = RGroupDecompositionParameters() 
)
RDKit::RGroupDecomposition::~RGroupDecomposition ( )

Member Function Documentation

int RDKit::RGroupDecomposition::add ( const ROMol mol)
RGroupColumns RDKit::RGroupDecomposition::getRGroupsAsColumns ( ) const

return rgroups in column order group[attachment_point][row] = ROMol

RGroupRows RDKit::RGroupDecomposition::getRGroupsAsRows ( ) const

return rgroups in row order group[row][attachment_point] = ROMol

bool RDKit::RGroupDecomposition::process ( )

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