Data type for the storage and lookup of arbitrary atom to atom mappings. More...

Inheritance diagram for CDPL.Chem.AtomMapping:

Public Member Functions
None	__init__ ()
	Creates an empty map.

None	__init__ (AtomMapping mapping)
	Initializes a copy of the `AtomMapping` instance mapping. More...

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

int	getSize ()
	Returns the size (number of entries) of the map. More...

bool	isEmpty ()
	Tells whether the map is empty (`getSize() == 0`). More...

None	clear ()
	Erases all entries.

AtomMapping	assign (AtomMapping map)
	Replaces the current state of self with a copy of the state of the `AtomMapping` instance map. More...

Atom	getValue (Atom key)
	Returns a reference to the first value associated with the specified key. More...

Atom	getValue (Atom key, Atom def_value)
	Returns a reference to the first value associated with the specified key, or the value given by the second argument if an entry with the given key does not exist. More...

bool	removeEntry (Atom key)
	Removes the first entry with the specified key from the map. More...

None	setEntry (Atom key, Atom value)
	Replaces all entries with a key equivalent to key with a single copy of the key/value pair (key, value). More...

object	getKeys ()

object	keys ()

object	getValues ()

object	getValues (Atom key)

object	values ()

object	getEntries ()

object	items ()

int	getNumEntries (Atom key)
	Returns the number of entries with the specified key. More...

int	removeEntries (Atom key)
	Removes all entries with the specified key from the map. More...

None	insertEntry (Atom key, Atom value)
	Inserts a new entry with specified key and value into the map. More...

int	__len__ ()
	Returns the size (number of entries) of the map. More...

Atom	__getitem__ (Atom key)
	Returns a reference to the first value associated with the specified key. More...

None	__setitem__ (Atom key, Atom value)

bool	__delitem__ (Atom key)

int	__contains__ (Atom key)
	Returns the result of the membership test operation `key in self`. More...

Properties
	objectID = property(getObjectID)

	size = property(getSize)

Detailed Description

Data type for the storage and lookup of arbitrary atom to atom mappings.

Atoms mappings are stored as pairs of references to the mapped Chem.Atom objects. Mappings do not have to be unique and multiple mappings of a given atom to other atoms are possible. If a mapping entry for a particular atom does not exist, the methods AtomMapping.getValue() and AtomMapping.__getitem__() return None to indicate that the lookup of the mapped atom has failed.

Constructor & Destructor Documentation

◆ init()

None CDPL.Chem.AtomMapping.__init__ ( AtomMapping mapping )

Initializes a copy of the AtomMapping instance mapping.

Parameters

mapping The AtomMapping instance to copy.

Member Function Documentation

◆ getObjectID()

int CDPL.Chem.AtomMapping.getObjectID ( )

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

Different Python AtomMapping 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 AtomMapping 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.

◆ getSize()

int CDPL.Chem.AtomMapping.getSize ( )

Returns the size (number of entries) of the map.

Returns: The size of the map.

◆ isEmpty()

bool CDPL.Chem.AtomMapping.isEmpty ( )

Tells whether the map is empty (getSize() == 0).

Returns: True if the map is empty, and False otherwise.

◆ assign()

AtomMapping CDPL.Chem.AtomMapping.assign ( AtomMapping map )

Replaces the current state of self with a copy of the state of the AtomMapping instance map.

Parameters

map	The `AtomMapping` instance to copy.

Returns: self

◆ getValue() [1/2]

Atom CDPL.Chem.AtomMapping.getValue ( Atom key )

Returns a reference to the first value associated with the specified key.

If the map contains the specified entry, a reference to the associated value is returned. If the map does not contain the entry and default values are enabled (that is, the template parameter AllowDefValues is True), a reference to a default constructed value object is returned. Otherwise, Base.ItemNotFound is thrown to indicate the error.

Parameters

key	The key associated with the requested value.

Returns: A reference to the requested value.

Exceptions

Base.ItemNotFound if AllowDefValues is False and the map does not contain an entry with the specified key.

See also: getValue(const Key&) const

◆ getValue() [2/2]

Atom CDPL.Chem.AtomMapping.getValue	(	Atom	key,
		Atom	def_value
	)

Returns a reference to the first value associated with the specified key, or the value given by the second argument if an entry with the given key does not exist.

If the map contains an entry with the specified key, a reference to the associated value is returned. If the map does not contain the entry, the second argument def_value is returned.

Parameters

key	The key associated with the requested value.
def_value	The value which is returned if the specified entry does not exist.

Returns: A reference to the requested or default value.

◆ removeEntry()

bool CDPL.Chem.AtomMapping.removeEntry ( Atom key )

Removes the first entry with the specified key from the map.

Parameters

key	The key specifying the entry to remove.

◆ setEntry()

None CDPL.Chem.AtomMapping.setEntry	(	Atom	key,
		Atom	value
	)

Replaces all entries with a key equivalent to key with a single copy of the key/value pair (key, value).

If no entries with a key equivalent to the specified key exist, setEntry(k, v) is equivalent to insertEntry(k, v).

Parameters

key	The key of the entries to replace.
value	The value associated with key.

Returns: An iterator that points to the entry with a key that is equivalent to the specified key.

◆ getNumEntries()

int CDPL.Chem.AtomMapping.getNumEntries ( Atom key )

Returns the number of entries with the specified key.

Parameters

key	The key of the entries to count.

Returns: The number of entries with the specified key.

◆ removeEntries()

int CDPL.Chem.AtomMapping.removeEntries ( Atom key )

Removes all entries with the specified key from the map.

Parameters

key	The key specifying the entries to remove.

Returns: The number of removed entries.

◆ insertEntry()

None CDPL.Chem.AtomMapping.insertEntry	(	Atom	key,
		Atom	value
	)

Inserts a new entry with specified key and value into the map.

Parameters

key	The key of the entry to insert.
value	The value associated with key

Returns: An iterator pointing to the inserted entry.

◆ len()

int CDPL.Chem.AtomMapping.__len__ ( )

Returns the size (number of entries) of the map.

Returns: The size of the map.

◆ getitem()

Atom CDPL.Chem.AtomMapping.__getitem__ ( Atom key )

Returns a reference to the first value associated with the specified key.

The method is equivalent to getValue(const Key&) const.

Parameters

key	The key associated with the requested value.

Returns: A reference to the requested value.

Exceptions

Base.ItemNotFound if AllowDefValues is False and the map does not contain an entry with the specified key.

See also: getValue(const Key&) const

◆ contains()

int CDPL.Chem.AtomMapping.__contains__ ( Atom key )

Returns the result of the membership test operation key in self.

Parameters

key	The value to test for membership.

Returns: The result of the membership test operation.

Public Member Functions

Properties

Detailed Description

Constructor & Destructor Documentation

◆ __init__()

Member Function Documentation

◆ getObjectID()

◆ getSize()

◆ isEmpty()

◆ assign()

◆ getValue() [1/2]

◆ getValue() [2/2]

◆ removeEntry()

◆ setEntry()

◆ getNumEntries()

◆ removeEntries()

◆ insertEntry()

◆ __len__()

◆ __getitem__()

◆ __contains__()

◆ init()

◆ len()

◆ getitem()

◆ contains()