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

RCore is the core common to a series of molecules. More...

#include <RGroupCore.h>

Public Member Functions

 RCore ()
 
 RCore (const RWMol &c, bool onlyMatchAtRGroups=false)
 
void findIndicesWithRLabel ()
 

Public Attributes

boost::shared_ptr< RWMolcore
 
boost::shared_ptr< RWMollabelledCore
 
std::set< int > core_atoms_with_user_labels
 

Detailed Description

RCore is the core common to a series of molecules.

Definition at line 19 of file RGroupCore.h.

Constructor & Destructor Documentation

◆ RCore() [1/2]

RDKit::RCore::RCore ( )
inline

Definition at line 23 of file RGroupCore.h.

◆ RCore() [2/2]

RDKit::RCore::RCore ( const RWMol c,
bool  onlyMatchAtRGroups = false 
)
inline

Definition at line 24 of file RGroupCore.h.

References findIndicesWithRLabel().

Member Function Documentation

◆ findIndicesWithRLabel()

void RDKit::RCore::findIndicesWithRLabel ( )
inline

Definition at line 29 of file RGroupCore.h.

References core, core_atoms_with_user_labels, and RDKit::RLABEL.

Referenced by RCore().

Member Data Documentation

◆ core

boost::shared_ptr<RWMol> RDKit::RCore::core

Definition at line 20 of file RGroupCore.h.

Referenced by findIndicesWithRLabel().

◆ core_atoms_with_user_labels

std::set<int> RDKit::RCore::core_atoms_with_user_labels

Definition at line 22 of file RGroupCore.h.

Referenced by findIndicesWithRLabel().

◆ labelledCore

boost::shared_ptr<RWMol> RDKit::RCore::labelledCore

Definition at line 21 of file RGroupCore.h.


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