Chemical Data Processing Library Python API - Version 1.1.1
Public Member Functions | Properties | List of all members
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