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

A single rgroup attached to a given core.
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#include <RGroupData.h>

Public Member Functions

 RGroupData ()
 
void add (boost::shared_ptr< ROMol > newMol, const std::vector< int > &rlabel_attachments)
 
std::map< int, int > getNumBondsToRlabels () const
 

Public Attributes

boost::shared_ptr< RWMolcombinedMol
 
std::vector< boost::shared_ptr< ROMol > > mols
 
std::set< std::string > smilesSet
 
std::string smiles
 
std::set< int > attachments
 
bool is_hydrogen = false
 
bool single_fragment = true
 
bool multiple_attachments = false
 
bool is_linker = false
 
bool labelled = false
 

Detailed Description

A single rgroup attached to a given core.

Definition at line 27 of file RGroupData.h.

Constructor & Destructor Documentation

◆ RGroupData()

RDKit::RGroupData::RGroupData ( )
inline

Definition at line 43 of file RGroupData.h.

Member Function Documentation

◆ add()

void RDKit::RGroupData::add ( boost::shared_ptr< ROMol newMol,
const std::vector< int > &  rlabel_attachments 
)
inline

◆ getNumBondsToRlabels()

std::map<int, int> RDKit::RGroupData::getNumBondsToRlabels ( ) const
inline

Definition at line 78 of file RGroupData.h.

References combinedMol, RDKit::RDProps::getPropIfPresent(), and RDKit::RLABEL.

Member Data Documentation

◆ attachments

std::set<int> RDKit::RGroupData::attachments

Definition at line 32 of file RGroupData.h.

Referenced by add().

◆ combinedMol

boost::shared_ptr<RWMol> RDKit::RGroupData::combinedMol

Definition at line 28 of file RGroupData.h.

Referenced by add(), getNumBondsToRlabels(), and RDKit::RGroupDecompData::relabelRGroup().

◆ is_hydrogen

bool RDKit::RGroupData::is_hydrogen = false

Definition at line 33 of file RGroupData.h.

◆ is_linker

bool RDKit::RGroupData::is_linker = false

Definition at line 36 of file RGroupData.h.

Referenced by add().

◆ labelled

bool RDKit::RGroupData::labelled = false

Definition at line 37 of file RGroupData.h.

Referenced by add(), and RDKit::RGroupDecompData::relabelRGroup().

◆ mols

std::vector<boost::shared_ptr<ROMol> > RDKit::RGroupData::mols

Definition at line 29 of file RGroupData.h.

Referenced by add().

◆ multiple_attachments

bool RDKit::RGroupData::multiple_attachments = false

Definition at line 35 of file RGroupData.h.

◆ single_fragment

bool RDKit::RGroupData::single_fragment = true

Definition at line 34 of file RGroupData.h.

Referenced by add().

◆ smiles

std::string RDKit::RGroupData::smiles

Definition at line 31 of file RGroupData.h.

Referenced by add().

◆ smilesSet

std::set<std::string> RDKit::RGroupData::smilesSet

Definition at line 30 of file RGroupData.h.

Referenced by add().


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