prep (
mols,
addHFunc=AddH.simpleAddHydrogens,
hisScheme=None,
mutateMSE=True,
delSolvent=True,
delIons=False,
delLigands=False,
delAltLocs=True,
incompleteSideChains="gly/ala",
nogui=False,
**kw,
)
To get H-bond-guided hydrogens, you would set addHFunc to
AddH.hbondAddHydrogens delIons will only delete ions not involved in metal complexes
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