@TestClass(value="org.openscience.cdk.graph.rebond.RebondToolTest")
public class RebondTool
extends Object
Provides tools to rebond a molecule from 3D coordinates only.
The algorithm uses an efficient algorithm using a
Binary Space Partitioning Tree (Bspt). It requires that the
atom types are configured such that the covalent bond radii
for all atoms are set. The AtomTypeFactory can be used for this.
- Author:
- Miguel Howard
- See Also:
Bspt
- Keywords:
- rebonding, bond, recalculation
- Created on:
- 2003-05-23