AutoGrow4: bug report in accessory_scripts/ fragmenter_of_smi_mol.py

[Alex]

Hi,

find a bug about input parameter when I used fragementation code.

function ‘process_inputs(inputs)’ line 547-line 560 : all the paremeters below are equals ‘run_brics’ in the end.

#####################################
if "run_frag" in inputs.keys():
    inputs["run_frag"] = bool(inputs["run_brics"])
else:
    inputs["run_frag"] = True

if "c_c_bonds_off" in inputs.keys():
    inputs["c_c_bonds_off"] = bool(inputs["run_brics"])
else:
    inputs["c_c_bonds_off"] = True

if "number_of_processors" in inputs.keys():
    inputs["number_of_processors"] = int(inputs["run_brics"])
else:
    inputs["number_of_processors"] = True

return inputs
################################

[Jacob Durrant]

Hi Alex. Much thanks for pointing out this bug! I just updated the code to fix the issue: https://git.durrantlab.pitt.edu/jdurrant/autogrow4/-/blob/4.0.3/accessory_scripts/fragmenter_of_smi_mol.py#L558

Take care.

[Author]

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