a-r-j / graphein

Protein Graph Library
https://graphein.ai/
MIT License
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[feat] add uniprot ecnumber and cath label options to pdb manager #398

Closed kierandidi closed 1 month ago

kierandidi commented 1 month ago

What does this implement/fix? Explain your changes

We add the possibility to add metadata as part of the pdb manager, for example ec number, uniprot id or cath code and also filter by these.

Also adds option to download pdb data in mmcif and bcif format.

Also change a few pandas commands to satisfy deprecation warnings.

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

The change is made in a backward-compatible way; all old options and tests still run, but one can pass in new labels to enable that new option.

Pull Request Checklist

sonarcloud[bot] commented 1 month ago

Quality Gate Failed Quality Gate failed

Failed conditions
1 Security Hotspot

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