keep HIS in input states (e.g. HID stays HID)

forlilab / waterkit

Tool to predict water molecules placement and energy in ligand binding sites

GNU General Public License v3.0

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Closed diogomart closed 1 year ago

diogomart commented 1 year ago

algorithm to automatically assign HIP or HID based on which hydrogens are present is executed only if resname is HIS
still defaults to HIE if resname is HIS and no hydrogens are present