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

#include <RGroupDecomp.h>

Public Member Functions

unsigned int autoGetLabels (const RWMol &)
 
bool prepareCore (RWMol &, const RWMol *alignCore)
 

Public Attributes

unsigned int labels = AutoDetect
 
unsigned int matchingStrategy = GreedyChunks
 
unsigned int rgroupLabelling = AtomMap | MDLRGroup
 
unsigned int alignment = MCS
 
unsigned int chunkSize = 5
 
bool onlyMatchAtRGroups = false
 
bool removeAllHydrogenRGroups = true
 
bool removeHydrogensPostMatch = true
 
double timeout = -1.0
 timeout in seconds. <=0 indicates no timeout More...
 

Detailed Description

Definition at line 59 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 = MCS

Definition at line 63 of file RGroupDecomp.h.

◆ chunkSize

unsigned int RDKit::RGroupDecompositionParameters::chunkSize = 5

Definition at line 65 of file RGroupDecomp.h.

◆ labels

unsigned int RDKit::RGroupDecompositionParameters::labels = AutoDetect

Definition at line 60 of file RGroupDecomp.h.

◆ matchingStrategy

unsigned int RDKit::RGroupDecompositionParameters::matchingStrategy = GreedyChunks

Definition at line 61 of file RGroupDecomp.h.

◆ onlyMatchAtRGroups

bool RDKit::RGroupDecompositionParameters::onlyMatchAtRGroups = false

Definition at line 66 of file RGroupDecomp.h.

Referenced by RDKit::RGroupDecompData::prepareCores().

◆ removeAllHydrogenRGroups

bool RDKit::RGroupDecompositionParameters::removeAllHydrogenRGroups = true

Definition at line 67 of file RGroupDecomp.h.

Referenced by RDKit::RGroupDecompData::GetCurrentBestPermutation().

◆ removeHydrogensPostMatch

bool RDKit::RGroupDecompositionParameters::removeHydrogensPostMatch = true

Definition at line 68 of file RGroupDecomp.h.

Referenced by RDKit::RGroupDecompData::relabelRGroup().

◆ rgroupLabelling

unsigned int RDKit::RGroupDecompositionParameters::rgroupLabelling = AtomMap | MDLRGroup

Definition at line 62 of file RGroupDecomp.h.

Referenced by RDKit::RGroupDecompData::setRlabel().

◆ timeout

double RDKit::RGroupDecompositionParameters::timeout = -1.0

timeout in seconds. <=0 indicates no timeout

Definition at line 69 of file RGroupDecomp.h.

Referenced by RDKit::RGroupDecompData::process().


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