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bigginlab / ABFE_workflow

This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
GNU General Public License v3.0
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style: changed code formatting with black #33

Closed RobertArbon closed 3 weeks ago

RobertArbon commented 3 weeks ago

Hi folks,

I've been trying to debug and been finding it difficult to read so:

  1. I ran 'black' on the source code.

  2. I had to change the following line in converter.py by hand. 

    # original 
print(IC50_to_dG(np.array([100/
                           /0, 100, 10, 1, 0.46, 0.01, 0.001]))/4.18)
# new
print(IC50_to_dG(np.array([1000, 100, 10, 1, 0.46, 0.01, 0.001])) / 4.18)

    TBH I'm a bit unsure what the original formatting choice was for - I hope this is ok.

  3. I've added 'black' dependency to a new environment_dev.yml so that developers can use this in the future.

Currently debugging some things so can't be sure it hasn't changed anything.

Thanks!

RobertArbon commented 3 weeks ago

I just thought I don't really know whether this was appropriate or not! I was just working through the code and did it and submitted it as a PR almost without thinking.! Sorry if this is not cool!