OBRingTyper Class Reference

#include <openbabel/typer.h>

Inheritance diagram for OBRingTyper:

Public Member Functions
	OBRingTyper ()
	~OBRingTyper ()
void	ParseLine (const char *)
size_t	GetSize ()
void	AssignTypes (OBMol &)
void	Init ()
void	SetReadDirectory (char *dir)
void	SetEnvironmentVariable (char *var)

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

Detailed Description

Assigns ring types.

The OBRingTyper class is designed to read in a list of ring typing rules and apply them to molecules. The code that performs ring typing is not usually used directly as ring typing is done automatically when the ring type is requested of rings:

vector<OBRing*>::iterator i;
vector<OBRing*> rlist = mol.GetSSSR();

for (i = rlist.begin();i != rlist.end();++i)
cout << "ring type = " << (*i)->GetType() << endl;

Constructor & Destructor Documentation

OBRingTyper()

OBRingTyper

(

)

~OBRingTyper()

~OBRingTyper

(

)

Member Function Documentation

ParseLine()

void ParseLine ( const char *  )

virtual

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

Reimplemented from OBGlobalDataBase.

GetSize()

size_t GetSize ( )

inlinevirtual

Returns

the number of SMARTS patterns

Reimplemented from OBGlobalDataBase.

AssignTypes()

void AssignTypes

(

OBMol &

mol

)

Assign external atomic types (ringtyp.txt)

Referenced by OBRing::GetType().

Init()

void Init ( )

inherited

Read in the data file, falling back as needed.

Referenced by OBRotorList::Init().

SetReadDirectory()

void SetReadDirectory ( char *  dir )

inlineinherited

Set the directory before calling Init()

SetEnvironmentVariable()

void SetEnvironmentVariable ( char *  var )

inlineinherited

Set the environment variable to use before calling Init()

Member Data Documentation

_init

bool _init

protectedinherited

Whether the data been read already.

_dataptr

const char* _dataptr

protectedinherited

Default data table if file is unreadable.

_filename

std::string _filename

protectedinherited

File to search for.

_dir

std::string _dir

protectedinherited

Data directory for file if _envvar fails.

_subdir

std::string _subdir

protectedinherited

Subdirectory (if using environment variable)

_envvar

std::string _envvar

protectedinherited

Environment variable to check first.

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

• typer.h
• typer.cpp