A single rgroup attached to a given core. More...

#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

std::string	toString () const

Public Attributes
boost::shared_ptr< RWMol >	combinedMol

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

std::vector< std::string >	smilesVect

std::string	smiles

std::set< int >	attachments

std::unique_ptr< ExplicitBitVect >	fingerprint

std::vector< int >	fingerprintOnBits

bool	is_hydrogen = false

bool	single_fragment = true

bool	is_linker = false

bool	labelled = false

Detailed Description

A single rgroup attached to a given core.

Definition at line 22 of file RGroupData.h.

Constructor & Destructor Documentation

◆ RGroupData()

RDKit::RGroupData::RGroupData ( )

inline

Definition at line 38 of file RGroupData.h.

Member Function Documentation

◆ add()

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

◆ getNumBondsToRlabels()

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

◆ toString()

std::string RDKit::RGroupData::toString ( ) const

Member Data Documentation

◆ attachments

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

Definition at line 28 of file RGroupData.h.

◆ combinedMol

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

Definition at line 23 of file RGroupData.h.

◆ fingerprint

std::unique_ptr<ExplicitBitVect> RDKit::RGroupData::fingerprint

Definition at line 30 of file RGroupData.h.

◆ fingerprintOnBits

std::vector<int> RDKit::RGroupData::fingerprintOnBits

Definition at line 31 of file RGroupData.h.

◆ is_hydrogen

bool RDKit::RGroupData::is_hydrogen = false

Definition at line 32 of file RGroupData.h.

◆ is_linker

bool RDKit::RGroupData::is_linker = false

Definition at line 34 of file RGroupData.h.

◆ labelled

bool RDKit::RGroupData::labelled = false

Definition at line 35 of file RGroupData.h.

◆ mols

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

Definition at line 24 of file RGroupData.h.

◆ single_fragment

bool RDKit::RGroupData::single_fragment = true

Definition at line 33 of file RGroupData.h.

◆ smiles

std::string RDKit::RGroupData::smiles

Definition at line 27 of file RGroupData.h.

◆ smilesVect

std::vector<std::string> RDKit::RGroupData::smilesVect

Definition at line 25 of file RGroupData.h.

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

RGroupData.h

Public Member Functions

Public Attributes