Figure 1.

Molecular Representations. Different molecular representations shown with the Benzene molecule as an example: (a): chemical (graphical) representation, (b) 2D graph and graph-traversal based string representations, (c) 3D graph-based representation, (d) surface-based representation. The molecular surface is obtained by rolling a probe-atom over a molecule as shown in (e). The complexity of surface-based representations can be discerned from (f) where the molecule Asprin in shown on the left and the molecule Capceisin on the right.