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

#include <StructChecker.h>

Public Member Functions

 AugmentedAtom ()
 
 AugmentedAtom (const std::string &symbol, const std::string &name, int charge, RadicalType radical, AATopology topology)
 

Public Attributes

std::string AtomSymbol
 
std::string ShortName
 
int Charge
 
RadicalType Radical
 
AATopology Topology
 
std::vector< LigandLigands
 

Detailed Description

Definition at line 75 of file StructChecker.h.

Constructor & Destructor Documentation

RDKit::StructureCheck::AugmentedAtom::AugmentedAtom ( )
inline

Definition at line 83 of file StructChecker.h.

RDKit::StructureCheck::AugmentedAtom::AugmentedAtom ( const std::string &  symbol,
const std::string &  name,
int  charge,
RadicalType  radical,
AATopology  topology 
)
inline

Definition at line 86 of file StructChecker.h.

Member Data Documentation

std::string RDKit::StructureCheck::AugmentedAtom::AtomSymbol

Definition at line 76 of file StructChecker.h.

int RDKit::StructureCheck::AugmentedAtom::Charge

Definition at line 78 of file StructChecker.h.

std::vector<Ligand> RDKit::StructureCheck::AugmentedAtom::Ligands

Definition at line 81 of file StructChecker.h.

RadicalType RDKit::StructureCheck::AugmentedAtom::Radical

Definition at line 79 of file StructChecker.h.

std::string RDKit::StructureCheck::AugmentedAtom::ShortName

Definition at line 77 of file StructChecker.h.

AATopology RDKit::StructureCheck::AugmentedAtom::Topology

Definition at line 80 of file StructChecker.h.


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