RDKit::RGroupData Struct Reference

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

#include <RGroupData.h>

Public Member Functions
	RGroupData ()
void	add (const ROMOL_SPTR &newMol, const std::vector< int > &rlabel_attachments)
std::map< int, int >	getNumBondsToRlabels () const
std::string	toString () const

Static Public Member Functions
static std::string	getRGroupLabel (int rlabel)
static const std::string &	getCoreLabel ()
static const std::string &	getMolLabel ()
static bool	isMolHydrogen (const ROMol &mol)

Public Attributes
RWMOL_SPTR	combinedMol
std::vector< ROMOL_SPTR >	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	(	const ROMOL_SPTR &	newMol,
		const std::vector< int > &	rlabel_attachments
	)

getCoreLabel()

static const std::string & RDKit::RGroupData::getCoreLabel ( )

static

getMolLabel()

static const std::string & RDKit::RGroupData::getMolLabel ( )

static

getNumBondsToRlabels()

std::map< int, int > RDKit::RGroupData::getNumBondsToRlabels

(

)

const

getRGroupLabel()

static std::string RDKit::RGroupData::getRGroupLabel ( int  rlabel )

static

isMolHydrogen()

static bool RDKit::RGroupData::isMolHydrogen ( const ROMol &  mol )

static

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

RWMOL_SPTR 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<ROMOL_SPTR> 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.

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

• RGroupData.h