RDKit
Open-source cheminformatics and machine learning.
RDKit::RGroupDecompositionParameters Struct Reference

#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=true)
 
unsigned int autoGetLabels (const RWMol &)
 
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 55 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 = true 
)
inline

Definition at line 66 of file RGroupDecomp.h.

Member Function Documentation

◆ autoGetLabels()

unsigned int RDKit::RGroupDecompositionParameters::autoGetLabels ( const RWMol )

◆ prepareCore()

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

Member Data Documentation

◆ alignment

unsigned int RDKit::RGroupDecompositionParameters::alignment

Definition at line 59 of file RGroupDecomp.h.

◆ chunkSize

unsigned int RDKit::RGroupDecompositionParameters::chunkSize

Definition at line 61 of file RGroupDecomp.h.

◆ labels

unsigned int RDKit::RGroupDecompositionParameters::labels

Definition at line 56 of file RGroupDecomp.h.

◆ matchingStrategy

unsigned int RDKit::RGroupDecompositionParameters::matchingStrategy

Definition at line 57 of file RGroupDecomp.h.

◆ onlyMatchAtRGroups

bool RDKit::RGroupDecompositionParameters::onlyMatchAtRGroups

Definition at line 62 of file RGroupDecomp.h.

◆ removeAllHydrogenRGroups

bool RDKit::RGroupDecompositionParameters::removeAllHydrogenRGroups

Definition at line 63 of file RGroupDecomp.h.

◆ removeHydrogensPostMatch

bool RDKit::RGroupDecompositionParameters::removeHydrogensPostMatch

Definition at line 64 of file RGroupDecomp.h.

◆ rgroupLabelling

unsigned int RDKit::RGroupDecompositionParameters::rgroupLabelling

Definition at line 58 of file RGroupDecomp.h.


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