Atom Bond Representation in Prolog

1. The Atoms

	a. each atom receives an unique identifier, e.g.
	   atom('mycompound','mycompound_1').

	b. an element is assigned to each atom, e.g.
	   element('mycompound_1', c).

	c. it is possible to assign additional properties, e.g.
	   charge('mycompound_1', 0).

2. The Bonds

	a. each bond receives an unique identifier, e.g.
	   bond('mycompound','mycompound_1_2').

	b. it connects two atoms, e.g.
	   connected('mycompound_1','mycompound_2','mycompound_1_2').
	   connected('mycompound_2','mycompound_1','mycompound_1_2').

	   NB explicitly stating both connections is just an efficiency issue

`	c. and has a bond type, e.g.
	   bond_type('mycompound_1_2',-).

	   - single bond
	   = double bond
	   # triple bond
	   ~ resonant bond

	d. it is possible to assign additional properties, e.g.
	   bond_order('mycompound_1_2',0.93).

--
helma@informatik.uni-freiburg.de (31/08/2000)