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ci-lab-cz / easydock

BSD 3-Clause "New" or "Revised" License
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Increase speed of init_db for huge library #29

Closed Feriolet closed 3 months ago

DrrDom commented 3 months ago

It is a good addition.

  1. Could you please explain where TypeError can occur?
  2. I suggest to move timings of individual stages to the main script run_dock. Could you move the timings from init_db to run_dock, similarly as for add_protonation?
  3. Please, update your PR with the latest master version, if possible.
Feriolet commented 3 months ago
  1. Can you remind me about the TypeError? I can't recall having that problem, unless you meant the RDKit's Error that I mentioned previously. In that case, it is the get_isomer() function.
Feriolet commented 3 months ago

I just updated the code. Idk why but it seems the PR closed when I reverted the commit with git pull

DrrDom commented 3 months ago

I removed TypeError from the final version, since it is not occurred anymore. If this will happen in future I would prefer to insert try/except block as close as possible to the source of the error to more precisely handle errors.

Many thanks for the contribution!