Chemical Data Processing Library Python API - Version 1.1.1
|
Properties | |
objectID = property(getObjectID) | |
numConformers = property(getNumConformers) | |
settings = property(getSettings) | |
abortCallback = property(getAbortCallback, setAbortCallback) | |
timeoutCallback = property(getTimeoutCallback, setTimeoutCallback) | |
logMessageCallback = property(getLogMessageCallback, setLogMessageCallback) | |
int CDPL.ConfGen.FragmentConformerGenerator.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python FragmentConformerGenerator 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 FragmentConformerGenerator 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()
.
None CDPL.ConfGen.FragmentConformerGenerator.setAbortCallback | ( | CallbackFunction | func | ) |
func |
CallbackFunction CDPL.ConfGen.FragmentConformerGenerator.getAbortCallback | ( | ) |
None CDPL.ConfGen.FragmentConformerGenerator.setTimeoutCallback | ( | CallbackFunction | func | ) |
func |
CallbackFunction CDPL.ConfGen.FragmentConformerGenerator.getTimeoutCallback | ( | ) |
None CDPL.ConfGen.FragmentConformerGenerator.setLogMessageCallback | ( | LogMessageCallbackFunction | func | ) |
func |
LogMessageCallbackFunction CDPL.ConfGen.FragmentConformerGenerator.getLogMessageCallback | ( | ) |
int CDPL.ConfGen.FragmentConformerGenerator.generate | ( | Chem.MolecularGraph | molgraph | ) |
molgraph |
int CDPL.ConfGen.FragmentConformerGenerator.generate | ( | Chem.MolecularGraph | molgraph, |
Chem.MolecularGraph | fixed_substr, | ||
Math.Vector3DArray | fixed_substr_coords | ||
) |
molgraph | |
fixed_substr | |
fixed_substr_coords |
int CDPL.ConfGen.FragmentConformerGenerator.generate | ( | Chem.MolecularGraph | molgraph, |
int | frag_type | ||
) |
molgraph | |
frag_type |
int CDPL.ConfGen.FragmentConformerGenerator.generate | ( | Chem.MolecularGraph | molgraph, |
int | frag_type, | ||
Chem.MolecularGraph | fixed_substr, | ||
Math.Vector3DArray | fixed_substr_coords | ||
) |
molgraph | |
frag_type | |
fixed_substr | |
fixed_substr_coords |
None CDPL.ConfGen.FragmentConformerGenerator.setConformers | ( | Chem.MolecularGraph | molgraph | ) |
molgraph |
int CDPL.ConfGen.FragmentConformerGenerator.getNumConformers | ( | ) |
ConformerData CDPL.ConfGen.FragmentConformerGenerator.getConformer | ( | int | conf_idx | ) |
conf_idx |
FragmentConformerGeneratorSettings CDPL.ConfGen.FragmentConformerGenerator.getSettings | ( | ) |
ConformerData CDPL.ConfGen.FragmentConformerGenerator.__getitem__ | ( | int | conf_idx | ) |
conf_idx |