OBBondTyper Class Reference

Assigns bond types for file formats without bond information. More...

#include <openbabel/bondtyper.cpp>

Inheritance diagram for OBBondTyper:

List of all members.

Public Member Functions

 OBBondTyper ()
 ~OBBondTyper ()
void Init ()
void SetReadDirectory (char *dir)
void SetEnvironmentVariable (char *var)
OBBondTyper Database Utilities

void ParseLine (const char *)
size_t GetSize ()
Bond Perception Routines

void AssignFunctionalGroupBonds (OBMol &mol)

Protected Attributes

bool _init
const char * _dataptr
std::string _filename
std::string _dir
std::string _subdir
std::string _envvar

Detailed Description

Assigns bond types for file formats without bond information.

The OBBondTyper class is designed to read in a list of bond typing rules and apply them to molecules. It is called from the OBMol::PerceiveBondOrders() method.

Constructor & Destructor Documentation

OBBondTyper (  ) 
~OBBondTyper (  ) 

Member Function Documentation

void ParseLine ( const char *   )  [virtual]

Specified by particular table classes (parses an individual data line).

Reimplemented from OBGlobalDataBase.

size_t GetSize (  )  [inline, virtual]
the size of the database (for error checking)

Reimplemented from OBGlobalDataBase.

void AssignFunctionalGroupBonds ( OBMol mol  ) 

Assign bonds to functional groups based on the bond typer database.

Referenced by OBMol::PerceiveBondOrders().

void SetReadDirectory ( char *  dir  )  [inline, inherited]

Set the directory before calling Init().

void SetEnvironmentVariable ( char *  var  )  [inline, inherited]

Set the environment variable to use before calling Init().

Member Data Documentation

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