RDKit
Open-source cheminformatics and machine learning.
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RDKit::CIPLabeler::AtropisomerBond Class Reference

#include <AtropisomerBond.h>

Inheritance diagram for RDKit::CIPLabeler::AtropisomerBond:
RDKit::CIPLabeler::Configuration

Public Member Functions

 AtropisomerBond ()=delete
 
 AtropisomerBond (const CIPMol &mol, Bond *bond, Atom *startAtom, Atom *endAtom, Bond::BondStereo cfg)
 
void setPrimaryLabel (Descriptor desc) override
 
Descriptor label (const Rules &comp) override
 
Descriptor label (Node *root1, Digraph &digraph, const Rules &comp) override
 
- Public Member Functions inherited from RDKit::CIPLabeler::Configuration
 Configuration ()=delete
 
 Configuration (const CIPMol &mol, Atom *focus)
 
 Configuration (const CIPMol &mol, std::vector< Atom * > &&foci, bool atropisomerMode=false)
 
virtual ~Configuration ()
 
AtomgetFocus () const
 
const std::vector< Atom * > & getFoci () const
 
const std::vector< Atom * > & getCarriers () const
 
DigraphgetDigraph ()
 

Additional Inherited Members

- Static Public Member Functions inherited from RDKit::CIPLabeler::Configuration
template<typename T >
static int parity4 (const std::vector< T > &trg, const std::vector< T > &ref)
 
- Protected Member Functions inherited from RDKit::CIPLabeler::Configuration
EdgefindInternalEdge (const std::vector< Edge * > &edges, Atom *f1, Atom *f2)
 
bool isInternalEdge (const Edge *edge, Atom *f1, Atom *f2)
 
void removeInternalEdges (std::vector< Edge * > &edges, Atom *f1, Atom *f2)
 
void setCarriers (std::vector< Atom * > &&carriers)
 

Detailed Description

Definition at line 18 of file AtropisomerBond.h.

Constructor & Destructor Documentation

◆ AtropisomerBond() [1/2]

RDKit::CIPLabeler::AtropisomerBond::AtropisomerBond ( )
delete

◆ AtropisomerBond() [2/2]

RDKit::CIPLabeler::AtropisomerBond::AtropisomerBond ( const CIPMol mol,
Bond bond,
Atom startAtom,
Atom endAtom,
Bond::BondStereo  cfg 
)

Member Function Documentation

◆ label() [1/2]

Descriptor RDKit::CIPLabeler::AtropisomerBond::label ( const Rules comp)
overridevirtual

◆ label() [2/2]

Descriptor RDKit::CIPLabeler::AtropisomerBond::label ( Node root1,
Digraph digraph,
const Rules comp 
)
overridevirtual

Reimplemented from RDKit::CIPLabeler::Configuration.

◆ setPrimaryLabel()

void RDKit::CIPLabeler::AtropisomerBond::setPrimaryLabel ( Descriptor  desc)
overridevirtual

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