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

#include <RGroupDecompParams.h>

Public Member Functions

unsigned int autoGetLabels (const RWMol &)
bool prepareCore (RWMol &, const RWMol *alignCore)
void addDummyAtomsToUnlabelledCoreAtoms (RWMol &core)
 RGroupDecompositionParameters ()

Public Attributes

unsigned int labels = RGroupLabels::AutoDetect
unsigned int matchingStrategy = RGroupMatching::GreedyChunks
unsigned int scoreMethod = RGroupScore::Match
unsigned int rgroupLabelling
unsigned int alignment = RGroupCoreAlignment::MCS
unsigned int chunkSize = 5
bool onlyMatchAtRGroups = false
 only allow rgroup decomposition at the specified rgroups
bool removeAllHydrogenRGroups = true
 remove all user-defined rgroups that only have hydrogens
bool removeAllHydrogenRGroupsAndLabels = true
bool removeHydrogensPostMatch = true
 remove all hydrogens from the output molecules
bool allowNonTerminalRGroups = false
 allow labelled Rgroups of degree 2 or more
bool allowMultipleRGroupsOnUnlabelled = false
 unlabelled core atoms can have multiple rgroups
bool doTautomers = false
bool doEnumeration = false
bool includeTargetMolInResults = false
double timeout = -1.0
 timeout in seconds. <=0 indicates no timeout
int gaPopulationSize = -1
int gaMaximumOperations = -1
int gaNumberOperationsWithoutImprovement = -1
int gaRandomSeed = -1
int gaNumberRuns = 1
bool gaParallelRuns = false
SubstructMatchParameters substructmatchParams

Detailed Description

Definition at line 56 of file RGroupDecompParams.h.

Constructor & Destructor Documentation

◆ RGroupDecompositionParameters()

RDKit::RGroupDecompositionParameters::RGroupDecompositionParameters ( )
inline

Definition at line 122 of file RGroupDecompParams.h.

References substructmatchParams.

Member Function Documentation

◆ addDummyAtomsToUnlabelledCoreAtoms()

void RDKit::RGroupDecompositionParameters::addDummyAtomsToUnlabelledCoreAtoms ( RWMol & core)

◆ 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 = RGroupCoreAlignment::MCS

Definition at line 62 of file RGroupDecompParams.h.

◆ allowMultipleRGroupsOnUnlabelled

bool RDKit::RGroupDecompositionParameters::allowMultipleRGroupsOnUnlabelled = false

unlabelled core atoms can have multiple rgroups

Definition at line 77 of file RGroupDecompParams.h.

◆ allowNonTerminalRGroups

bool RDKit::RGroupDecompositionParameters::allowNonTerminalRGroups = false

allow labelled Rgroups of degree 2 or more

Definition at line 75 of file RGroupDecompParams.h.

◆ chunkSize

unsigned int RDKit::RGroupDecompositionParameters::chunkSize = 5

Definition at line 64 of file RGroupDecompParams.h.

◆ doEnumeration

bool RDKit::RGroupDecompositionParameters::doEnumeration = false

Definition at line 80 of file RGroupDecompParams.h.

◆ doTautomers

bool RDKit::RGroupDecompositionParameters::doTautomers = false

Definition at line 79 of file RGroupDecompParams.h.

◆ gaMaximumOperations

int RDKit::RGroupDecompositionParameters::gaMaximumOperations = -1

Definition at line 105 of file RGroupDecompParams.h.

◆ gaNumberOperationsWithoutImprovement

int RDKit::RGroupDecompositionParameters::gaNumberOperationsWithoutImprovement = -1

Definition at line 108 of file RGroupDecompParams.h.

◆ gaNumberRuns

int RDKit::RGroupDecompositionParameters::gaNumberRuns = 1

Definition at line 112 of file RGroupDecompParams.h.

◆ gaParallelRuns

bool RDKit::RGroupDecompositionParameters::gaParallelRuns = false

Definition at line 117 of file RGroupDecompParams.h.

◆ gaPopulationSize

int RDKit::RGroupDecompositionParameters::gaPopulationSize = -1

Definition at line 103 of file RGroupDecompParams.h.

◆ gaRandomSeed

int RDKit::RGroupDecompositionParameters::gaRandomSeed = -1

Definition at line 110 of file RGroupDecompParams.h.

◆ includeTargetMolInResults

bool RDKit::RGroupDecompositionParameters::includeTargetMolInResults = false

include target molecule (featuring explicit hydrogens where they coincide with R groups in the core) into RGD results, and set _rgroupTargetAtoms and _rgroupTargetBonds properties on R groups and core as vectors of target atom and bond indices to enable highlighting for SAR analysis (see https://greglandrum.github.io/rdkit-blog/posts/2021-08-07-rgd-and-highlighting.html)

Definition at line 87 of file RGroupDecompParams.h.

◆ labels

unsigned int RDKit::RGroupDecompositionParameters::labels = RGroupLabels::AutoDetect

Definition at line 57 of file RGroupDecompParams.h.

◆ matchingStrategy

unsigned int RDKit::RGroupDecompositionParameters::matchingStrategy = RGroupMatching::GreedyChunks

Definition at line 58 of file RGroupDecompParams.h.

◆ onlyMatchAtRGroups

bool RDKit::RGroupDecompositionParameters::onlyMatchAtRGroups = false

only allow rgroup decomposition at the specified rgroups

Definition at line 66 of file RGroupDecompParams.h.

◆ removeAllHydrogenRGroups

bool RDKit::RGroupDecompositionParameters::removeAllHydrogenRGroups = true

remove all user-defined rgroups that only have hydrogens

Definition at line 68 of file RGroupDecompParams.h.

◆ removeAllHydrogenRGroupsAndLabels

bool RDKit::RGroupDecompositionParameters::removeAllHydrogenRGroupsAndLabels = true

remove all user-defined rgroups that only have hydrogens, and also remove the corresponding labels from the core

Definition at line 71 of file RGroupDecompParams.h.

◆ removeHydrogensPostMatch

bool RDKit::RGroupDecompositionParameters::removeHydrogensPostMatch = true

remove all hydrogens from the output molecules

Definition at line 73 of file RGroupDecompParams.h.

◆ rgroupLabelling

unsigned int RDKit::RGroupDecompositionParameters::rgroupLabelling
Initial value:
=
RGroupLabelling::AtomMap | RGroupLabelling::MDLRGroup

Definition at line 60 of file RGroupDecompParams.h.

◆ scoreMethod

unsigned int RDKit::RGroupDecompositionParameters::scoreMethod = RGroupScore::Match

Definition at line 59 of file RGroupDecompParams.h.

◆ substructmatchParams

SubstructMatchParameters RDKit::RGroupDecompositionParameters::substructmatchParams

Definition at line 120 of file RGroupDecompParams.h.

Referenced by RGroupDecompositionParameters().

◆ timeout

double RDKit::RGroupDecompositionParameters::timeout = -1.0

timeout in seconds. <=0 indicates no timeout

Definition at line 89 of file RGroupDecompParams.h.

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