Chemical Data Processing Library Python API - Version 1.1.1
|
DefaultTautomerGenerator. More...
Public Member Functions | |
None | __init__ () |
Constructs the DefaultTautomerGenerator instance. | |
None | __init__ (DefaultTautomerGenerator gen) |
Initializes a copy of the DefaultTautomerGenerator instance gen. More... | |
Public Member Functions inherited from CDPL.Chem.TautomerGenerator | |
None | __init__ (TautomerGenerator gen) |
Initializes a copy of the TautomerGenerator instance gen. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
None | addTautomerizationRule (TautomerizationRule rule) |
None | removeTautomerizationRule (int idx) |
TautomerizationRule | getTautomerizationRule (int idx) |
int | getNumTautomerizationRules () |
None | setCallbackFunction (BoolMolecularGraphFunctor func) |
BoolMolecularGraphFunctor | getCallbackFunction () |
None | setMode (Mode mode) |
Mode | getMode () |
None | regardStereochemistry (bool regard) |
bool | stereochemistryRegarded () |
None | regardIsotopes (bool regard) |
bool | isotopesRegarded () |
None | removeResonanceDuplicates (bool remove) |
bool | resonanceDuplicatesRemoved () |
None | setCustomSetupFunction (VoidMolecularGraphFunctor func) |
None | generate (MolecularGraph molgraph) |
Generates all unique tautomers of the molecular graph molgraph. More... | |
TautomerGenerator | assign (TautomerGenerator gen) |
Replaces the current state of self with a copy of the state of the TautomerGenerator instance gen. More... | |
Additional Inherited Members | |
Properties inherited from CDPL.Chem.TautomerGenerator | |
objectID = property(getObjectID) | |
callbackFunction = property(getCallbackFunction, setCallbackFunction) | |
mode = property(getMode, setMode) | |
regStereo = property(stereochemistryRegarded, regardStereochemistry) | |
regIsotopes = property(isotopesRegarded, regardIsotopes) | |
remResonanceDuplicates = property(getRemResonanceDuplicates, setRemResonanceDuplicates) | |
FIXME! | |
numTautomerizationRules = property(getNumTautomerizationRules) | |
None CDPL.Chem.DefaultTautomerGenerator.__init__ | ( | DefaultTautomerGenerator | gen | ) |
Initializes a copy of the DefaultTautomerGenerator instance gen.
gen | The DefaultTautomerGenerator instance to copy. |