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Public Member Functions | Data Fields
AtomSpec Struct Reference

#include <compound.hh>

Public Member Functions

 AtomSpec ()
 
 AtomSpec (int o, const String &n, const String &a, const String &e, bool l, bool r, int c=0)
 
bool operator== (const AtomSpec &rhs) const
 
bool operator!= (const AtomSpec &rhs) const
 

Data Fields

int ordinal
 
String name
 
String alt_name
 
String element
 
bool is_leaving
 
bool is_aromatic
 
int charge
 

Detailed Description

Definition at line 72 of file compound.hh.

Constructor & Destructor Documentation

AtomSpec ( )
inline

Definition at line 73 of file compound.hh.

AtomSpec ( int  o,
const String n,
const String a,
const String e,
bool  l,
bool  r,
int  c = 0 
)
inline

Definition at line 83 of file compound.hh.

Member Function Documentation

bool operator!= ( const AtomSpec rhs) const
inline

Definition at line 106 of file compound.hh.

bool operator== ( const AtomSpec rhs) const
inline

Definition at line 100 of file compound.hh.

Field Documentation

String alt_name

Definition at line 95 of file compound.hh.

int charge

Definition at line 99 of file compound.hh.

String element

Definition at line 96 of file compound.hh.

bool is_aromatic

Definition at line 98 of file compound.hh.

bool is_leaving

Definition at line 97 of file compound.hh.

String name

Definition at line 94 of file compound.hh.

int ordinal

Definition at line 93 of file compound.hh.


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