Implement DeepDDI model

[hzcheney]

Closes #2

• [x] Unit tests provided for these changes
• [ ] Documentation and docstrings added for these changes

Changes

• add DeepDDI model
• add DeepDDI examples
• add DeepDDI testcase

[cthoyt]

Please run tox locally to make sure that all tests are passing before we give a further review

[codecov-commenter]

Codecov Report

Merging #63 (c16f927) into main (5449f96) will increase coverage by 0.06%. The diff coverage is 96.66%.

@@            Coverage Diff             @@
##             main      #63      +/-   ##
==========================================
+ Coverage   93.87%   93.93%   +0.06%     
==========================================
  Files          29       29              
  Lines         832      858      +26     
==========================================
+ Hits          781      806      +25     
- Misses         51       52       +1     

Impacted Files	Coverage Δ
chemicalx/models/deepddi.py	95.00% <94.73%> (-5.00%)	:arrow_down:
tests/unit/test_models.py	100.00% <100.00%> (ø)

---

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[benedekrozemberczki]

Hi there @hzcheney, do you plan to update this PR?

[hzcheney]

Hi there @hzcheney, do you plan to update this PR?

Yes! I will update this PR ASAP.

[benedekrozemberczki]

The formatting still fails.

[benedekrozemberczki]

These are the errors:

./tests/unit/test_models.py:61:59: BLK100 Black would make changes. ./examples/deepddi_examples.py:22:10: BLK100 Black would make changes. ./examples/epgcnds_examples.py:15:55: BLK100 Black would make changes.

[hzcheney]

I am working on it, it's weird that I run tox locally well.

[hzcheney]

Please help! I have no idea why these errors still happened:

./tests/unit/test_models.py:61:59: BLK100 Black would make changes.
./examples/epgcnds_examples.py:15:55: BLK100 Black would make changes.

Even I did not change the epgcnds_examples.py file. :-)

[cthoyt]

Yesterday, black made a new release that will cause some changes. The options are either:

1. Wait for a new PR where I make these changes
2. Pin black (terrible idea! Do not do this!)
3. Commit the changes black makes when you run tox

[hzcheney]

Yesterday, black made a new release that will cause some changes. The options are either:

1. Wait for a new PR where I make these changes
2. Pin black (terrible idea! Do not do this!)
3. Commit the changes black makes when you run tox

Thank you! It's clear to me now.

[benedekrozemberczki]

Hi there @hzcheney, I suggest updating black on your side. Do you want to finish the PR or we can overtake from you?