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=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 52 of file RGroupDecomp.h.

Constructor & Destructor Documentation

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 63 of file RGroupDecomp.h.

References prepareCore().

Member Function Documentation

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

Member Data Documentation

unsigned int RDKit::RGroupDecompositionParameters::alignment

Definition at line 56 of file RGroupDecomp.h.

unsigned int RDKit::RGroupDecompositionParameters::chunkSize

Definition at line 58 of file RGroupDecomp.h.

unsigned int RDKit::RGroupDecompositionParameters::labels

Definition at line 53 of file RGroupDecomp.h.

unsigned int RDKit::RGroupDecompositionParameters::matchingStrategy

Definition at line 54 of file RGroupDecomp.h.

bool RDKit::RGroupDecompositionParameters::onlyMatchAtRGroups

Definition at line 59 of file RGroupDecomp.h.

bool RDKit::RGroupDecompositionParameters::removeAllHydrogenRGroups

Definition at line 60 of file RGroupDecomp.h.

bool RDKit::RGroupDecompositionParameters::removeHydrogensPostMatch

Definition at line 61 of file RGroupDecomp.h.

unsigned int RDKit::RGroupDecompositionParameters::rgroupLabelling

Definition at line 55 of file RGroupDecomp.h.


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