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]

Returns:

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 Init

(

)

[inherited]

Read in the data file, falling back as needed.

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

bool _init [protected, inherited]

Whether the data been read already.

const char* _dataptr [protected, inherited]

Default data table if file is unreadable.

std::string _filename [protected, inherited]

File to search for.

std::string _dir [protected, inherited]

Data directory for file if _envvar fails.

std::string _subdir [protected, inherited]

Subdirectory (if using environment variable)

std::string _envvar [protected, inherited]

Environment variable to check first.

---

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

• bondtyper.h
• bondtyper.cpp