RDKit: RDKit::RGroupDecompositionParameters Struct Reference

| RDKit Open-source cheminformatics and machine learning.

- Main Page
- Namespaces
- Classes
- Files

- Class List
- Class Hierarchy
- Class Members

Public Member Functions | Public Attributes | List of all members
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
| ) |  |

Referenced by RGroupDecompositionParameters().

## 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:

- RGroupDecomp.h