MOLFile Class Reference
[Molecular structure file formats]

MDL MOL file class. More...

#include <MOLFile.h>

Inheritance diagram for MOLFile:

List of all members.

Public Member Functions
Constructors and Destructors
	MOLFile () throw ()
	Default constructor.
	MOLFile (const String &filename, File::OpenMode open_mode=std::ios::in) throw (Exception::FileNotFound)
	Detailed constructor.
	MOLFile (const MOLFile &file) throw (Exception::FileNotFound)
	Copy constructor.
virtual	~MOLFile () throw ()
	Destructor.
Reading and Writing of Kernel Datastructures
virtual bool	write (const Molecule &molecule) throw (File::CannotWrite)
	Write a molecule to the file.
virtual bool	write (const System &system) throw (File::CannotWrite)
	Write a system to the MOL file.
virtual bool	read (System &system) throw (Exception::ParseError)
	Read a system from the MOL file.
virtual Molecule *	read () throw (Exception::ParseError)
	Read a single molecule from the file.
const MOLFile &	operator= (const MOLFile &file) throw ()
Protected Member Functions
Molecule *	readCTAB_ (std::vector< Atom * > &atom_map) throw (Exception::ParseError)
	Read the CTAB of a MOL file and construct a Molecule from its data.
bool	readCountsLine_ (CountsStruct &counts)
	Read the Counts line of a MOL file.
bool	readAtomLine_ (AtomStruct &atom)
	Read a line from the atom block.
bool	readBondLine_ (BondStruct &bond)
	Read a line from the bond block.
void	writeCountsLine_ (const CountsStruct &counts)
	Write the Counts line.
void	writeAtomLine_ (const AtomStruct &atom)
	Write a line of the atom block.
void	writeBondLine_ (const BondStruct &bond)
	Write a line of the bond block.
Static Protected Attributes
Format definitions
const String	counts_format_
	The format of the counts line.
const String	atom_format_
	The format of an entry of the atom block.
const String	bond_format_
	The format of an entry of the bond block.

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Detailed Description

MDL MOL file class.

This class enables BALL to read and write MDL MOL files.

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Constructor & Destructor Documentation

MOLFile::MOLFile (  const String &  filename, File::OpenMode  open_mode = std::ios::in )  throw (Exception::FileNotFound)

Detailed constructor.

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Member Function Documentation

virtual bool MOLFile::write (  const System &  system  )  throw (File::CannotWrite) [virtual]

Write a system to the MOL file. Note that this changes the properties of atoms in the system. Reimplemented from GenericMolFile. Reimplemented in SDFile.