CDPL.ConfGen.ConformerGenerator Class Reference

Inheritance diagram for CDPL.ConfGen.ConformerGenerator:

Public Member Functions
None	__init__ ()
	Initializes the ConformerGenerator instance.
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
ConformerGeneratorSettings	getSettings ()
None	clearFragmentLibraries ()
None	addFragmentLibrary (FragmentLibrary lib)
None	clearTorsionLibraries ()
None	addTorsionLibrary (TorsionLibrary lib)
None	setAbortCallback (CallbackFunction func)
CallbackFunction	getAbortCallback ()
None	setTimeoutCallback (CallbackFunction func)
CallbackFunction	getTimeoutCallback ()
None	setLogMessageCallback (LogMessageCallbackFunction func)
LogMessageCallbackFunction	getLogMessageCallback ()
int	generate (Chem.MolecularGraph molgraph)
int	generate (Chem.MolecularGraph molgraph, Chem.MolecularGraph fixed_substr)
int	generate (Chem.MolecularGraph molgraph, Chem.MolecularGraph fixed_substr, Math.Vector3DArray fixed_substr_coords)
None	setConformers (Chem.MolecularGraph molgraph)
int	getNumConformers ()
ConformerData	getConformer (int conf_idx)
ConformerData	__getitem__ (int conf_idx)

Properties
	objectID = property(getObjectID)
	numConformers = property(getNumConformers)
	settings = property(getSettings)
	abortCallback = property(getAbortCallback, setAbortCallback)
	timeoutCallback = property(getTimeoutCallback, setTimeoutCallback)
	logMessageCallback = property(getLogMessageCallback, setLogMessageCallback)

Member Function Documentation

getObjectID()

int CDPL.ConfGen.ConformerGenerator.getObjectID

(

)

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

Different Python ConformerGenerator instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two ConformerGenerator instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns

The numeric ID of the internally referenced C++ class instance.

getSettings()

ConformerGeneratorSettings CDPL.ConfGen.ConformerGenerator.getSettings

(

)

Returns

addFragmentLibrary()

None CDPL.ConfGen.ConformerGenerator.addFragmentLibrary

(

FragmentLibrary

lib

)

Parameters

lib

addTorsionLibrary()

None CDPL.ConfGen.ConformerGenerator.addTorsionLibrary

(

TorsionLibrary

lib

)

Parameters

lib

setAbortCallback()

None CDPL.ConfGen.ConformerGenerator.setAbortCallback

(

CallbackFunction

func

)

Parameters

func

getAbortCallback()

CallbackFunction CDPL.ConfGen.ConformerGenerator.getAbortCallback

(

)

Returns

setTimeoutCallback()

None CDPL.ConfGen.ConformerGenerator.setTimeoutCallback

(

CallbackFunction

func

)

Parameters

func

getTimeoutCallback()

CallbackFunction CDPL.ConfGen.ConformerGenerator.getTimeoutCallback

(

)

Returns

setLogMessageCallback()

None CDPL.ConfGen.ConformerGenerator.setLogMessageCallback

(

LogMessageCallbackFunction

func

)

Parameters

func

getLogMessageCallback()

LogMessageCallbackFunction CDPL.ConfGen.ConformerGenerator.getLogMessageCallback

(

)

Returns

generate() [1/3]

int CDPL.ConfGen.ConformerGenerator.generate

(

Chem.MolecularGraph

molgraph

)

Parameters

molgraph

Returns

generate() [2/3]

int CDPL.ConfGen.ConformerGenerator.generate	(	Chem.MolecularGraph	molgraph,
		Chem.MolecularGraph	fixed_substr
	)

Parameters

molgraph
fixed_substr

Returns

generate() [3/3]

int CDPL.ConfGen.ConformerGenerator.generate	(	Chem.MolecularGraph	molgraph,
		Chem.MolecularGraph	fixed_substr,
		Math.Vector3DArray	fixed_substr_coords
	)

Parameters

molgraph
fixed_substr
fixed_substr_coords

Returns

setConformers()

None CDPL.ConfGen.ConformerGenerator.setConformers

(

Chem.MolecularGraph

molgraph

)

Parameters

molgraph

getNumConformers()

int CDPL.ConfGen.ConformerGenerator.getNumConformers

(

)

Returns

getConformer()

ConformerData CDPL.ConfGen.ConformerGenerator.getConformer

(

int

conf_idx

)

Parameters

conf_idx

Returns

__getitem__()

ConformerData CDPL.ConfGen.ConformerGenerator.__getitem__

(

int

conf_idx

)

Parameters

conf_idx

Returns