docking for objectives about molpal HOT 7 CLOSED

Which version of Vina are you using?

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vina_1.2.3_linux_x86_64

from molpal.

Pyscreener is designed to work with vina 1.1.2

from molpal.

OK, thanks! I will try again.

from molpal.

Vina version was changed to 1.1.2(vina_1.1.2-boost-new_linux_x86_64), and it really works for me. Thanks very much!

ITER: 5/5 | TOP-105 AVE: -4.920 | BUDGET: 530/10560. Continuing...
Inference: 100%|████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 1/1 [00:00<00:00, 1.91smi/s]
Docking: 0%| | 0/106 [00:00<?, ?ligand/s](prepare_and_run pid=267840) ERROR: docking failed. Message:
(prepare_and_run pid=267840)
(prepare_and_run pid=267840) Parse error on line 106 in file "/tmp/pyscreener/session_2021-12-22_09-21-27/inputs/ligand_532_0.pdbqt": Unknown or inappropriate tag
(prepare_and_run pid=267840)
Docking: 21%|█████████████████████████████████▏ | 22/106 [01:46<06:47, 4.85s/ligand](prepare_and_run pid=267866) ERROR: docking failed. Message:
(prepare_and_run pid=267866)
(prepare_and_run pid=267866) Parse error on line 113 in file "/tmp/pyscreener/session_2021-12-22_09-21-27/inputs/ligand_565_0.pdbqt": Unknown or inappropriate tag
(prepare_and_run pid=267866)
Docking: 100%|███████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 106/106 [06:15<00:00, 3.55s/ligand]
Finished exploring!
FINAL TOP-105 AVE: -4.910 | FINAL BUDGET: 636/10560.
Final averages

TOP-0.01%: -4.000
TOP-0.05%: -4.160
TOP-0.10%: -4.280
TOP-0.50%: -4.698
Total time for exploration: 0d 0h 37m 37.68s
Thanks for using MolPAL!

from molpal.

Glad to see it’s working! Remember to add the —minimize flag to your docking objective config so that you can identify the best docking scores

from molpal.

Thanks! I will check this option.

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