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forlilab / waterkit

Tool to predict water molecules placement and energy in ligand binding sites
GNU General Public License v3.0
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ad_map attribute #2

Closed nkamerlin closed 1 year ago

nkamerlin commented 1 year ago

Hi, the program crashes on line 95 in run_waterkit.py because ad_map has no add_map attribute and later on in utils.py no info attribute. (I wondered if it meant to use sw_map since this does have the attributes, but then there are issues with electrostatics missing for tip3p water model?!)

nkamerlin commented 1 year ago

Needed to provide the autogrid_exec_path to use the modified version for WaterKit (with the proper attributes)!