#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	getMatchingCoreIdx (const ROMol &mol, std::vector< MatchVectType > *matches=nullptr)

int	add (const ROMol &mol)

RGroupDecompositionProcessResult	processAndScore ()

bool	process ()

const RGroupDecompositionParameters &	params () const

std::vector< std::string >	getRGroupLabels () const
	return the current group labels

RGroupRows	getRGroupsAsRows () const
	return rgroups in row order group[row][attachment_point] = ROMol

RGroupColumns	getRGroupsAsColumns () const
	return rgroups in column order group[attachment_point][row] = ROMol

Detailed Description

Definition at line 55 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

Parameters

mol	Molecule to add to the decomposition

Returns: index of the molecule or -1 if none of the core matches -2 if the matched molecule has no sidechains, i.e. is the same as the scaffold

◆ getMatchingCoreIdx()

int RDKit::RGroupDecomposition::getMatchingCoreIdx	(	const ROMol &	mol,
		std::vector< MatchVectType > *	matches = nullptr )

Returns the index of the core matching the passed molecule and optionally the matching atom indices

Parameters

mol	Molecule to check for matches
matches	Optional pointer to std::vector<MatchVectType> where core matches will be stored

Returns: the index of the matching core, or -1 if none matches

◆ 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:

RGroupDecomp.h

Public Member Functions