#include <RGroupDecomp.h>

Public Member Functions
	RGroupDecompositionParameters (unsigned int labels=AutoDetect, unsigned int strategy=GreedyChunks, unsigned int labelling=AtomMap\|MDLRGroup, unsigned int alignment=MCS, unsigned int chunkSize=5, bool matchOnlyAtRGroups=false, bool removeHydrogenOnlyGroups=true, bool removeHydrogensPostMatch=false)

bool	prepareCore (RWMol &, const RWMol *alignCore)

Public Attributes
unsigned int	labels

unsigned int	matchingStrategy

unsigned int	rgroupLabelling

unsigned int	alignment

unsigned int	chunkSize

bool	onlyMatchAtRGroups

bool	removeAllHydrogenRGroups

bool	removeHydrogensPostMatch

Detailed Description

Definition at line 53 of file RGroupDecomp.h.

Constructor & Destructor Documentation

◆ RGroupDecompositionParameters()

RDKit::RGroupDecompositionParameters::RGroupDecompositionParameters	(	unsigned int	labels = `AutoDetect`,
		unsigned int	strategy = `GreedyChunks`,
		unsigned int	labelling = `AtomMap \| MDLRGroup`,
		unsigned int	alignment = `MCS`,
		unsigned int	chunkSize = `5`,
		bool	matchOnlyAtRGroups = `false`,
		bool	removeHydrogenOnlyGroups = `true`,
		bool	removeHydrogensPostMatch = `false`
	)

inline

Definition at line 64 of file RGroupDecomp.h.

Member Function Documentation

◆ prepareCore()

bool RDKit::RGroupDecompositionParameters::prepareCore	(	RWMol &	,
		const RWMol *	alignCore
	)

Member Data Documentation

◆ alignment

unsigned int RDKit::RGroupDecompositionParameters::alignment

Definition at line 57 of file RGroupDecomp.h.

◆ chunkSize

unsigned int RDKit::RGroupDecompositionParameters::chunkSize

Definition at line 59 of file RGroupDecomp.h.

◆ labels

unsigned int RDKit::RGroupDecompositionParameters::labels

Definition at line 54 of file RGroupDecomp.h.

◆ matchingStrategy

unsigned int RDKit::RGroupDecompositionParameters::matchingStrategy

Definition at line 55 of file RGroupDecomp.h.

◆ onlyMatchAtRGroups

bool RDKit::RGroupDecompositionParameters::onlyMatchAtRGroups

Definition at line 60 of file RGroupDecomp.h.

◆ removeAllHydrogenRGroups

bool RDKit::RGroupDecompositionParameters::removeAllHydrogenRGroups

Definition at line 61 of file RGroupDecomp.h.

◆ removeHydrogensPostMatch

bool RDKit::RGroupDecompositionParameters::removeHydrogensPostMatch

Definition at line 62 of file RGroupDecomp.h.

◆ rgroupLabelling

unsigned int RDKit::RGroupDecompositionParameters::rgroupLabelling

Definition at line 56 of file RGroupDecomp.h.

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

RGroupDecomp.h

Public Member Functions

Public Attributes