CDPL.Chem.ComponentSet Class Reference

Implements the perception of molecular graph components. More...

Inheritance diagram for CDPL.Chem.ComponentSet:

Public Member Functions
None	__init__ ()
	Constructs an empty ComponentSet instance.
None	__init__ (MolecularGraph molgraph, int min_atom_idx=0)
	Constructs a ComponentSet instance that contains the componenents of the molecular graph molgraph. More...
None	perceive (MolecularGraph molgraph, int min_atom_idx=0)
	Replaces the current set of components by the components of the molecular graph molgraph. More...
Public Member Functions inherited from CDPL.Chem.FragmentList
None	__init__ (FragmentList list)
	Initializes a copy of the FragmentList instance list. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
int	getSize ()
	Returns the number of elements stored in the array. More...
bool	isEmpty ()
	Tells whether the array is empty (getSize() == 0). More...
None	resize (int num_elem, Fragment value)
	Inserts or erases elements at the end so that the size becomes num_elem. More...
None	reserve (int num_elem)
	Preallocates memory for (at least) num_elem elements. More...
int	getCapacity ()
	Returns the number of elements for which memory has been allocated. More...
None	clear ()
	Erases all elements.
FragmentList	assign (FragmentList array)
	Replaces the current state of self with a copy of the state of the FragmentList instance array. More...
None	assign (int num_elem, Fragment value)
	This function fills the array with num_elem copies of the given value. More...
None	addElement (Fragment value)
	Inserts a new element at the end of the array. More...
None	addElements (FragmentList values)
None	insertElement (int idx, Fragment value)
	Inserts a new element before the location specified by the index idx. More...
None	insertElements (int idx, int num_elem, Fragment value)
	Inserts num_elem copies of value before the location specified by the index idx. More...
None	insertElements (int index, FragmentList values)
None	popLastElement ()
	Removes the last element of the array. More...
None	removeElement (int idx)
	Removes the element at the position specified by the index idx. More...
None	removeElements (int begin_idx, int end_idx)
Fragment	getFirstElement ()
	Returns a reference to the first element of the array. More...
Fragment	getLastElement ()
	Returns a reference to the last element of the array. More...
Fragment	getElement (int idx)
	Returns a reference to the element at index idx. More...
None	setElement (int idx, Fragment value)
	Assigns a new value to the element specified by the index idx. More...
None	__delitem__ (int idx)
Fragment	__getitem__ (int idx)
int	__len__ ()
None	__setitem__ (int index, Fragment value)
bool	__eq__ (object list)
	Returns the result of the comparison operation self == list. More...
bool	__ne__ (object list)
	Returns the result of the comparison operation self != list. More...

Additional Inherited Members
Properties inherited from CDPL.Chem.FragmentList
	objectID = property(getObjectID)
	size = property(getSize)

Detailed Description

Implements the perception of molecular graph components.

Constructor & Destructor Documentation

__init__()

None CDPL.Chem.ComponentSet.__init__	(	MolecularGraph	molgraph,
		int	min_atom_idx = 0
	)

Constructs a ComponentSet instance that contains the componenents of the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to perceive the components.
min_atom_idx	The min. index of atoms in molgraph to be considered for component perception (since 1.2).

Member Function Documentation

perceive()

None CDPL.Chem.ComponentSet.perceive	(	MolecularGraph	molgraph,
		int	min_atom_idx = 0
	)

Replaces the current set of components by the components of the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to perceive the components.
min_atom_idx	The min. index of atoms in molgraph to be considered for component perception (since 1.2).