OBRingTyper Class Reference

Assigns ring types. More...

#include <openbabel/typer.h>

Inheritance diagram for OBRingTyper:
OBGlobalDataBase

List of all members.

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 (  )

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 number of SMARTS patterns

Reimplemented from OBGlobalDataBase.

void AssignTypes ( OBMol mol )

Assign external atomic types (ringtyp.txt)

Referenced by OBRing::GetType().

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:
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