Reader for molecule data in any supported format. More...

Inheritance diagram for CDPL.Chem.MoleculeReader:

Public Member Functions
None	__init__ (str file_name, OpenMode mode=Base.IOStream.OpenMode(12))
	Constructs a reader for the file file_name with format detected from its extension. More...

None	__init__ (str file_name, str fmt, OpenMode mode=Base.IOStream.OpenMode(12))
	Constructs a reader for the file file_name using the format described by fmt. More...

None	__init__ (str file_name, Base.DataFormat fmt, OpenMode mode=Base.IOStream.OpenMode(12))
	Constructs a reader for the file file_name using the format described by fmt. More...

None	__init__ (Base.IStream is, str fmt)
	Constructs a reader for the input stream is using the format described by fmt. More...

None	__init__ (Base.IStream is, Base.DataFormat fmt)
	Constructs a reader for the input stream is using the format described by fmt. More...

Base.DataFormat	getDataFormat ()
	Returns the data format the wrapped reader was instantiated for. More...

Public Member Functions inherited from CDPL.Chem.MoleculeReaderBase
None	__init__ ()
	Initializes the `MoleculeReaderBase` instance.

MoleculeReaderBase	read (Molecule mol, bool overwrite=True)
	Reads the data record at the current record index and stores the read data in mol. More...

MoleculeReaderBase	read (int idx, Molecule mol, bool overwrite=True)
	Reads the data record at index idx and stores the read data in mol. More...

MoleculeReaderBase	skip ()
	Skips the data record at the current record index. More...

bool	hasMoreData ()
	Tells if there are any data records left to read. More...

int	getRecordIndex ()
	Returns the index of the current data record. More...

None	setRecordIndex (int idx)
	Sets the index of the current data record to idx. More...

int	getNumRecords ()
	Returns the total number of available data records. More...

None	close ()
	Performs a reader specific shutdown operation (if required). More...

bool	__nonzero__ ()

bool	__bool__ ()

Public Member Functions inherited from CDPL.Base.DataIOBase
int	registerIOCallback (VoidDataIOBaseFunctor func)
	Registers an I/O callback target function. More...

None	unregisterIOCallback (int id)
	Unregisters the I/O callback function specified by id. More...

None	invokeIOCallbacks (float progress)
	Invokes all registered I/O callback functions with the argument `self`. More...

None	clearIOCallbacks ()
	Clears all registered I/O callback functions.

Public Member Functions inherited from CDPL.Base.ControlParameterContainer
None	setParameter (LookupKey key, Any value)

bool	removeParameter (LookupKey key)
	Removes the entry for the control-parameter specified by key. More...

Any	getParameter (LookupKey key, bool throw_=False, bool local=False)
	Returns the value of the control-parameter specified by key. More...

Any	getParameterOrDefault (LookupKey key, Any def_value, bool local=False)

bool	isParameterSet (LookupKey key, bool local=False)
	Tells whether or not a value has been assigned to the control-parameter specified by key. More...

None	clearParameters ()
	Erases all container entries. More...

None	addParameters (ControlParameterContainer cntnr)
	Adds the control-parameter value entries in the `ControlParameterContainer` instance cntnr. More...

None	copyParameters (ControlParameterContainer cntnr)
	Replaces the current set of properties by a copy of the entries in cntnr. More...

int	getNumParameters ()
	Returns the number of container entries. More...

int	registerParameterChangedCallback (VoidLookupKeyAnyFunctor func)
	Registers a callback target function that gets invoked when the value of a control-parameter has changed. More...

None	unregisterParameterChangedCallback (int id)
	Unregisters the callback specified by id. More...

int	registerParameterRemovedCallback (VoidLookupKeyFunctor func)
	Registers a callback target function that gets invoked when a control-parameter entry has been removed. More...

None	unregisterParameterRemovedCallback (int id)
	Unregisters the callback specified by id. More...

int	registerParentChangedCallback (VoidFunctor func)
	Registers a callback target function that gets invoked when the parent container has been changed or was detached. More...

None	unregisterParentChangedCallback (int id)
	Unregisters the callback specified by id. More...

ControlParameterContainer	getParent ()
	Returns a reference to the parent control-parameter container. More...

None	setParent (ControlParameterContainer cntnr)
	Sets or removes the parent control-parameter container used to resolve requests for missing entries. More...

list	getParameterKeys ()

list	getParameterValues ()

list	getParameters ()
	Returns a reference to itself. More...

int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...

Any	__getitem__ (LookupKey key)

None	__setitem__ (LookupKey key, Any value)

bool	__delitem__ (LookupKey key)

bool	__contains__ (LookupKey key)
	Returns the result of the membership test operation `key in self`. More...

int	__len__ ()

Properties
	dataFormat = property(getDataFormat)

Properties inherited from CDPL.Chem.MoleculeReaderBase
	numRecords = property(getNumRecords)

Properties inherited from CDPL.Base.ControlParameterContainer
	objectID = property(getObjectID)

	parent = property(getParent, setParent)

	parameterKeys = property(getParameterKeys)

	parameterValues = property(getParameterValues)

	parameters = property(getParameters)

	numParameters = property(getNumParameters)

Detailed Description

Reader for molecule data in any supported format.

Constructor & Destructor Documentation

◆ init() [1/5]

None CDPL.Chem.MoleculeReader.__init__	(	str	file_name,
		OpenMode	mode = `Base.IOStream.OpenMode(12)`
	)

Constructs a reader for the file file_name with format detected from its extension.

Parameters

file_name	The path of the input file.
mode	The flags specifying the file open mode.

Exceptions

Base.IOError if no input handler for the file extension is registered.

◆ init() [2/5]

None CDPL.Chem.MoleculeReader.__init__	(	str	file_name,
		str	fmt,
		OpenMode	mode = `Base.IOStream.OpenMode(12)`
	)

Constructs a reader for the file file_name using the format described by fmt.

Parameters

file_name	The path of the input file.
fmt	The Base.DataFormat instance describing the format.
mode	The flags specifying the file open mode.

Exceptions

Base.IOError if no input handler for fmt is registered.

◆ init() [3/5]

None CDPL.Chem.MoleculeReader.__init__	(	str	file_name,
		Base.DataFormat	fmt,
		OpenMode	mode = `Base.IOStream.OpenMode(12)`
	)

Constructs a reader for the file file_name using the format described by fmt.

Parameters

file_name	The path of the input file.
fmt	The Base.DataFormat instance describing the format.
mode	The flags specifying the file open mode.

Exceptions

Base.IOError if no input handler for fmt is registered.

◆ init() [4/5]

None CDPL.Chem.MoleculeReader.__init__	(	Base.IStream	is,
		str	fmt
	)

Constructs a reader for the input stream is using the format described by fmt.

Parameters

is	The input stream providing the data.
fmt	The Base.DataFormat instance describing the format.

Exceptions

Base.IOError if no input handler for fmt is registered.

◆ init() [5/5]

None CDPL.Chem.MoleculeReader.__init__	(	Base.IStream	is,
		Base.DataFormat	fmt
	)

Constructs a reader for the input stream is using the format described by fmt.

Parameters

is	The input stream providing the data.
fmt	The Base.DataFormat instance describing the format.

Exceptions

Base.IOError if no input handler for fmt is registered.

Member Function Documentation

◆ getDataFormat()

Base.DataFormat CDPL.Chem.MoleculeReader.getDataFormat ( )

Returns the data format the wrapped reader was instantiated for.

Returns: The data format.

Public Member Functions

Properties

Detailed Description

Constructor & Destructor Documentation

◆ __init__() [1/5]

◆ __init__() [2/5]

◆ __init__() [3/5]

◆ __init__() [4/5]

◆ __init__() [5/5]

Member Function Documentation

◆ getDataFormat()

◆ init() [1/5]

◆ init() [2/5]

◆ init() [3/5]

◆ init() [4/5]

◆ init() [5/5]