How to get score when run unidock tooks?

[smilenaderi]

When I use unidock tools I only get output ligand. How I can get score?

[smilenaderi]

@Hong-Rui

[Hong-Rui]

Hi, I've just add a module for doing this in branch feature/unidock-sdf-parsing
https://github.com/dptech-corp/Uni-Dock/blob/feature/unidock-sdf-parsing/unidock_tools/unidock_tools/modules/ligand_prep/unidock_parsing_sdf.py

Temperally, you can use this docking pose analysis and scroing extraction functionality by something like this:

from unidock_tools.modules.ligand_prep.unidock_parsing_sdf import UniDockParsingSDF

unidock_parsing = UniDockParsingSDF(input_sdf_file_name_list,
                                    docked_sdf_file_name_list,
                                    n_cpu=12,
                                    working_dir_name='./')

unidock_parsing.run_unidock_parsing()

docking_pose_info_df_list = unidock_parsing.docking_pose_summary_info_df_list

@dp-yuanyn may integrate this and wrap it into a CLI later...
And of course, some features like polar-hydrogen optimization algorithms might be added into this code later on...

Hope this helps.

[dp-yuanyn]

@smilenaderi Hi, if you use unidock tools, the docking score will be saved in output SDF file with property name docking_score, like this:

[smilenaderi]

Thank you so much all. Perfect! It worked.

@Hong-Rui @dp-yuanyn
Is there any guide on how to use Uni-mol in docker?