add_protonation_variants

openff.pablo.ccd.patches.add_protonation_variants(res: ResidueDefinition) → list[ResidueDefinition][source]

Add protonation variants from the ACIDIC_PROTONS and BASIC_ATOMS constants.

Note that all combinations of protonations and deprotonations are generated; this means a residue with n abstractable hydrogens and m acidic atoms will have 2**(n+m) variants.