edu.duke.cs.osprey
3.3
edu.duke.cs.osprey
/
edu.duke.cs.osprey.gui.forcefield.amber
/
inferProtonation
infer
Protonation
suspend
fun
Molecule
.
inferProtonation
(
)
:
List
<
ProtonatedAtom
>
Content copied to clipboard
Returns a list of heavy-hydrogen atom pairs based on inferred forcefield atom and bond types.