Open Access
Table 1
Overview of the features used to describe the molecules and surfaces.
| Atoms | Functional groups | RDKit & Misc. | Surface | Examples of surface |
|---|---|---|---|---|
| Carbon | Alcohol (–OH) | Number of H-bond acceptors | Carbon | Graphene, graphite and |
| Chlorine | Amide (–NC(O)–) | Number of H-bond donors | highly orientated pyrolytic graphite | |
| Hydrogen | Amine (–NH2) | Number of valence electrons | Metal | Gold and nickel |
| Nitrogen | Carbonyl (–C(O)–) | Topological polar surface area | ||
| Oxygen | Carboxyl (-COOH) | Silicate | Amorphous silicate and forsterite | |
| Cyanide (–CN) | Mass | |||
| Ester (–C(O)O–) | Number of atoms | Water | Amorphous solid water and | |
| Ether (–O-– | Crystalline water |
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