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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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