The SDL Component Suite is an industry leading collection of components supporting scientific and engineering computing. Please visit the SDL Web site for more information....



Augmented Atoms

Augmented Atoms

The concept of augmented atoms is based on the notion that most of the chemical functionalities can be described by only a few atoms (some central atom and its neighbors). Augmented atoms are defined in a way that both the atom and all its neighbors are combined into a single code describing this group of atoms.



Last Update: 2012-Oct-20