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zhenglz / OnionNet-SFCT

Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term
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Use all available CPUs #10

Open Le-Phung-Hien opened 1 year ago

Le-Phung-Hien commented 1 year ago

Hi Liangzhen,

I noticed in the score.py file, there is an argument for Number of CPUs "--ncpus". What value should I put here to make the program use all available CPUs?

Thanks!

zhenglz commented 1 year ago

Generally, if the input docking pose file is obtained from Vina or Gnina, at most 20 docking poses are stored in the docking result file, so it is suggested to used 20 CPU cores, higher value would not make it faster.

On Wed, Jun 28, 2023 at 7:19 PM Le-Phung-Hien @.***> wrote:

Hi Liangzhen,

I noticed in the score.py file, there is an arrgument for Number of CPUs "--ncpus". What value should I put here to make the program use all available CPUs?

Thanks!

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