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)
 
RGroupDecompositionProcessResult processAndScore ()
 
bool process ()
 
const RGroupDecompositionParametersparams () const
 
std::vector< std::string > getRGroupLabels () const
 return the current group labels More...
 
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 54 of file RGroupDecomp.h.

Constructor & Destructor Documentation

◆ RGroupDecomposition() [1/2]

RDKit::RGroupDecomposition::RGroupDecomposition ( const ROMol core,
const RGroupDecompositionParameters params = RGroupDecompositionParameters() 
)

◆ RGroupDecomposition() [2/2]

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

◆ ~RGroupDecomposition()

RDKit::RGroupDecomposition::~RGroupDecomposition ( )

Member Function Documentation

◆ add()

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

Returns the index of the added molecule in the RGroupDecomposition or a negative error code :param mol: Molecule to add to the decomposition :result: index of the molecle or -1 if none of the core matches -2 if the matched molecule has no sidechains, i.e. is the same as the scaffold

◆ getRGroupLabels()

std::vector<std::string> RDKit::RGroupDecomposition::getRGroupLabels ( ) const

return the current group labels

◆ getRGroupsAsColumns()

RGroupColumns RDKit::RGroupDecomposition::getRGroupsAsColumns ( ) const

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

◆ getRGroupsAsRows()

RGroupRows RDKit::RGroupDecomposition::getRGroupsAsRows ( ) const

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

◆ params()

const RGroupDecompositionParameters& RDKit::RGroupDecomposition::params ( ) const

◆ process()

bool RDKit::RGroupDecomposition::process ( )

◆ processAndScore()

RGroupDecompositionProcessResult RDKit::RGroupDecomposition::processAndScore ( )

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