CDPL.Chem.CIPConfigurationLabeler Class Reference

Assigns Cahn-Ingold-Prelog (CIP) configuration labels to stereogenic atoms and bonds of a molecular graph. More...

Inheritance diagram for CDPL.Chem.CIPConfigurationLabeler:

Public Member Functions
None	__init__ ()
	Constructs the CIPConfigurationLabeler instance without an associated molecular graph.
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
CIPConfigurationLabeler	assign (CIPConfigurationLabeler labeler)
	Replaces the state of this labeler by a copy of the state of labeler. More...
None	setup (MolecularGraph molgraph)
	Prepares the labeler to assign CIP descriptors for the molecular graph molgraph. More...
int	getLabel (Atom atom)
	Returns the CIP descriptor of the stereogenic atom atom. More...
int	getLabel (Bond bond)
	Returns the CIP descriptor of the stereogenic bond bond. More...

Properties
	objectID = property(getObjectID)

Detailed Description

Assigns Cahn-Ingold-Prelog (CIP) configuration labels to stereogenic atoms and bonds of a molecular graph.

After calling setup() for a molecular graph the per-atom or per-bond CIP descriptor can be queried via the getLabel() overloads. The implementation is largely based on John Mayfield's Java implementation of the CIP sequence rules [CIPJM].

See also

Chem.CIPDescriptor

Since

1.1

Member Function Documentation

getObjectID()

int CDPL.Chem.CIPConfigurationLabeler.getObjectID

(

)

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

Different Python CIPConfigurationLabeler 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 CIPConfigurationLabeler 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()

CIPConfigurationLabeler CDPL.Chem.CIPConfigurationLabeler.assign

(

CIPConfigurationLabeler

labeler

)

Replaces the state of this labeler by a copy of the state of labeler.

Parameters

labeler

The source CIPConfigurationLabeler.

Returns

self

setup()

None CDPL.Chem.CIPConfigurationLabeler.setup

(

MolecularGraph

molgraph

)

Prepares the labeler to assign CIP descriptors for the molecular graph molgraph.

Parameters

molgraph

The molecular graph to label.

getLabel() [1/2]

int CDPL.Chem.CIPConfigurationLabeler.getLabel

(

Atom

atom

)

Returns the CIP descriptor of the stereogenic atom atom.

Parameters

atom	The atom whose CIP descriptor is queried.

Returns

One of the Chem.CIPDescriptor values.

getLabel() [2/2]

int CDPL.Chem.CIPConfigurationLabeler.getLabel

(

Bond

bond

)

Returns the CIP descriptor of the stereogenic bond bond.

Parameters

bond	The bond whose CIP descriptor is queried.

Returns

One of the Chem.CIPDescriptor values.