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 ()
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 101 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

)

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

process()

bool RDKit::RGroupDecomposition::process

(

)

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

• RGroupDecomp.h