Add new helper functions to `PDBManager`

amorehead commented 1 year ago

What does this implement/fix? Explain your changes

Adds some new helper functions to the PDBManager to allow one to work more easily with heterogeneous protein complexes.

What testing did you do to verify the changes in this PR?

I evaluated these functions in a local copy of this repository.

Pull Request Checklist

[ ] Added a note about the modification or contribution to the ./CHANGELOG.md file (if applicable)
[ ] Added appropriate unit test functions in the ./graphein/tests/* directories (if applicable)
[ ] Modify documentation in the corresponding Jupyter Notebook under ./notebooks/ (if applicable)
[ ] Ran python -m py.test tests/ and make sure that all unit tests pass (for small modifications, it might be sufficient to only run the specific test file, e.g., python -m py.test tests/protein/test_graphs.py)
[ ] Checked for style issues by running black . and isort .

codecov-commenter commented 1 year ago

Codecov Report

Patch coverage: 39.83% and project coverage change: +3.47 :tada:

Comparison is base (8123f42) 40.27% compared to head (c5d7d6e) 43.74%.

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Additional details and impacted files

```diff @@ Coverage Diff @@ ## master #322 +/- ## ========================================== + Coverage 40.27% 43.74% +3.47% ========================================== Files 48 113 +65 Lines 2811 7829 +5018 ========================================== + Hits 1132 3425 +2293 - Misses 1679 4404 +2725 ``` | [Impacted Files](https://app.codecov.io/gh/a-r-j/graphein/pull/322?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Arian+Jamasb) | Coverage Δ | | |---|---|---| | [graphein/ml/datasets/foldcomp\_dataset.py](https://app.codecov.io/gh/a-r-j/graphein/pull/322?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Arian+Jamasb#diff-Z3JhcGhlaW4vbWwvZGF0YXNldHMvZm9sZGNvbXBfZGF0YXNldC5weQ==) | `0.00% <0.00%> (ø)` | | | [graphein/ml/diffusion.py](https://app.codecov.io/gh/a-r-j/graphein/pull/322?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Arian+Jamasb#diff-Z3JhcGhlaW4vbWwvZGlmZnVzaW9uLnB5) | `0.00% <0.00%> (ø)` | | | [graphein/ml/metrics/\_\_init\_\_.py](https://app.codecov.io/gh/a-r-j/graphein/pull/322?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Arian+Jamasb#diff-Z3JhcGhlaW4vbWwvbWV0cmljcy9fX2luaXRfXy5weQ==) | `0.00% <0.00%> (ø)` | | | [graphein/ml/metrics/gdt.py](https://app.codecov.io/gh/a-r-j/graphein/pull/322?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Arian+Jamasb#diff-Z3JhcGhlaW4vbWwvbWV0cmljcy9nZHQucHk=) | `0.00% <0.00%> (ø)` | | | [graphein/ml/metrics/tm\_score.py](https://app.codecov.io/gh/a-r-j/graphein/pull/322?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Arian+Jamasb#diff-Z3JhcGhlaW4vbWwvbWV0cmljcy90bV9zY29yZS5weQ==) | `0.00% <0.00%> (ø)` | | | [graphein/ppi/graph\_metadata.py](https://app.codecov.io/gh/a-r-j/graphein/pull/322?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Arian+Jamasb#diff-Z3JhcGhlaW4vcHBpL2dyYXBoX21ldGFkYXRhLnB5) | `0.00% <0.00%> (ø)` | | | [graphein/ppi/visualisation.py](https://app.codecov.io/gh/a-r-j/graphein/pull/322?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Arian+Jamasb#diff-Z3JhcGhlaW4vcHBpL3Zpc3VhbGlzYXRpb24ucHk=) | `0.00% <0.00%> (ø)` | | | [graphein/protein/analysis.py](https://app.codecov.io/gh/a-r-j/graphein/pull/322?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Arian+Jamasb#diff-Z3JhcGhlaW4vcHJvdGVpbi9hbmFseXNpcy5weQ==) | `0.00% <0.00%> (ø)` | | | [graphein/protein/features/utils.py](https://app.codecov.io/gh/a-r-j/graphein/pull/322?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Arian+Jamasb#diff-Z3JhcGhlaW4vcHJvdGVpbi9mZWF0dXJlcy91dGlscy5weQ==) | `27.77% <0.00%> (ø)` | | | [graphein/protein/folding\_utils.py](https://app.codecov.io/gh/a-r-j/graphein/pull/322?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Arian+Jamasb#diff-Z3JhcGhlaW4vcHJvdGVpbi9mb2xkaW5nX3V0aWxzLnB5) | `0.00% <0.00%> (ø)` | | | ... and [95 more](https://app.codecov.io/gh/a-r-j/graphein/pull/322?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Arian+Jamasb) | |

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amorehead commented 1 year ago

Feel free to merge this PR if and when you are ready to.