Issues about vina score calculation in docking.py

[Layne-Huang]

Hi,

I have used your vina score script "docking.py" recently. However, I have met the following error,

Traceback (most recent call last):
File "/sample_geo.py", line 519, in
g_vina_score = vina_task.run_sync()
File "/evaluation/docking.py", line 168, in run_sync
while self.get_results() is None:
File "/evaluation/docking.py", line 182, in get_results
self.results = parse_qvina_outputs(self.docked_sdf_path)
File "/evaluation/docking.py", line 24, in parse_qvina_outputs
suppl = Chem.SDMolSupplier(docked_sdf_path)
OSError: File error: Invalid input file /tmp/olzbpempbkdjotcpxfbqvwjfnxltvc_ligand_out.sdf

I found that error was caused by the missing script “prepare_receptor4.py ”.

Could you please help me solve it or provide this script?

Thank you for your attention.

[luost26]

The script is included in AutoDockTools

You can create a conda environment and install this package: https://anaconda.org/insilichem/autodocktools-prepare