CDPL.Chem.ProtonationStateStandardizer Class Reference

Sets the protation state of molecules according to desired objectives. More...

Inheritance diagram for CDPL.Chem.ProtonationStateStandardizer:

Classes
class	Flavor

Public Member Functions
None	__init__ ()
	Initializes the ProtonationStateStandardizer instance.
None	__init__ (ProtonationStateStandardizer standardizer)
	Initializes a copy of the ProtonationStateStandardizer instance standardizer. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
ProtonationStateStandardizer	assign (ProtonationStateStandardizer standardizer)
	Replaces the current state of self with a copy of the state of the ProtonationStateStandardizer instance standardizer. More...
bool	standardize (Molecule mol, Flavor flavor)
bool	standardize (Molecule mol, Molecule std_mol, Flavor flavor)

Properties
	objectID = property(getObjectID)

Detailed Description

Sets the protation state of molecules according to desired objectives.

Constructor & Destructor Documentation

__init__()

None CDPL.Chem.ProtonationStateStandardizer.__init__

(

ProtonationStateStandardizer

standardizer

)

Initializes a copy of the ProtonationStateStandardizer instance standardizer.

Parameters

standardizer

The ProtonationStateStandardizer instance to copy.

Member Function Documentation

getObjectID()

int CDPL.Chem.ProtonationStateStandardizer.getObjectID

(

)

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

Different Python ProtonationStateStandardizer 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 ProtonationStateStandardizer 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.

assign()

ProtonationStateStandardizer CDPL.Chem.ProtonationStateStandardizer.assign

(

ProtonationStateStandardizer

standardizer

)

Replaces the current state of self with a copy of the state of the ProtonationStateStandardizer instance standardizer.

Parameters

standardizer

The ProtonationStateStandardizer instance to copy.

Returns

self

standardize() [1/2]

bool CDPL.Chem.ProtonationStateStandardizer.standardize	(	Molecule	mol,
		Flavor	flavor
	)

Parameters

mol
flavor

Returns

standardize() [2/2]

bool CDPL.Chem.ProtonationStateStandardizer.standardize	(	Molecule	mol,
		Molecule	std_mol,
		Flavor	flavor
	)

Parameters

mol
std_mol
flavor

Returns