CDPL.Chem.AtomBondMapping Class Reference

A data structure for the common storage of related atom to atom and bond to bond mappings. More...

Inheritance diagram for CDPL.Chem.AtomBondMapping:

Public Member Functions
None	__init__ ()
	Initializes the AtomBondMapping instance.
None	__init__ (AtomBondMapping mapping)
	Initializes a copy of the AtomBondMapping instance mapping. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
AtomBondMapping	assign (AtomBondMapping mapping)
	Replaces the current state of self with a copy of the state of the AtomBondMapping instance mapping. More...
AtomMapping	getAtomMapping ()
	Returns a reference to the Chem.AtomMapping data member storing the atom to atom mappings. More...
BondMapping	getBondMapping ()
	Returns a reference to the Chem.BondMapping data member storing the bond to bond mappings. More...
None	clear ()
	Removes all atom to atom and bond to bond mappings.
bool	__eq__ (AtomBondMapping mapping)
	Equality comparison operator. More...
bool	__ne__ (AtomBondMapping mapping)
	Inequality comparison operator. More...

Properties
	objectID = property(getObjectID)
	atomMapping = property(getAtomMapping)
	bondMapping = property(getBondMapping)

Detailed Description

A data structure for the common storage of related atom to atom and bond to bond mappings.

AtomBondMapping is used to represent arbitrary mappings between the atoms and bonds of two (or more) molecular graphs (e.g. results of a substructure search). The atom and bond mappings are stored in respective data members of type Chem.AtomMapping and Chem.BondMapping. They can be accessed by the provided getAtomMapping() and getBondMapping() family of overloaded methods.

Constructor & Destructor Documentation

__init__()

None CDPL.Chem.AtomBondMapping.__init__

(

AtomBondMapping

mapping

)

Initializes a copy of the AtomBondMapping instance mapping.

Parameters

mapping

The AtomBondMapping instance to copy.

Member Function Documentation

getObjectID()

int CDPL.Chem.AtomBondMapping.getObjectID

(

)

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

Different Python AtomBondMapping 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 AtomBondMapping 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()

AtomBondMapping CDPL.Chem.AtomBondMapping.assign

(

AtomBondMapping

mapping

)

Replaces the current state of self with a copy of the state of the AtomBondMapping instance mapping.

Parameters

mapping

The AtomBondMapping instance to copy.

Returns

self

getAtomMapping()

AtomMapping CDPL.Chem.AtomBondMapping.getAtomMapping

(

)

Returns a reference to the Chem.AtomMapping data member storing the atom to atom mappings.

Returns

A reference to the Chem.AtomMapping data member.

getBondMapping()

BondMapping CDPL.Chem.AtomBondMapping.getBondMapping

(

)

Returns a reference to the Chem.BondMapping data member storing the bond to bond mappings.

Returns

A reference to the Chem.BondMapping data member.

__eq__()

bool CDPL.Chem.AtomBondMapping.__eq__

(

AtomBondMapping

mapping

)

Equality comparison operator.

Parameters

mapping

The other AtomBondMapping instance to be compared with.

Returns

True if the atom to atom and bond to bond mappings compare equal, and False otherwise.

__ne__()

bool CDPL.Chem.AtomBondMapping.__ne__

(

AtomBondMapping

mapping

)

Inequality comparison operator.

The result is equivalent to !(self == mapping).

Parameters

mapping

The other AtomBondMapping instance to be compared with.

Returns

True if the atom to atom and/or bond to bond mappings compare non-equal, and False otherwise.

See also

eq()