Closed a-r-j closed 1 year ago
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Reference Issues/PRs
@a-r-j, I noticed that our (new) default function for exporting collated groups of PDB chains does not currently export only the first model for each PDB complex file. I've added the necessary changes to make this happen, and I also added a workaround that's needed when exporting (i.e., calling
to_pdb()
on) PandasPdb objects that have had amodel_id
column added to them. In the long term, I think it'd be good to have a fix merged into themaster
branch ofBioPandas
that types themodel_id
column as astr
->object
column, but this workaround I've proposed should work for now.Originally posted by @amorehead in https://github.com/a-r-j/graphein/issues/309#issuecomment-1513710494
@a-r-j, note that this PR also includes a fix for dataset-splitting edge cases where you only select one splitting strategy (e.g., time-based splitting) and then try to download and export your selected PDBs. Currently, if you try to export such PDBs, the download and export functions will throw an error saying that your selected PDBs are not labeled correctly according to which split to which they are assigned. The fix for this is simple: track split names per PDB entry more thoroughly by installing them within individual splitting functions (e.g.,
split_df_into_time_frames
). If you are good with these changes, please feel free to go ahead and merge these changes intomaster
after testing them on your end.Originally posted by @amorehead in https://github.com/a-r-j/graphein/issues/309#issuecomment-1513711152
What does this implement/fix? Explain your changes
What testing did you do to verify the changes in this PR?
Pull Request Checklist
./CHANGELOG.md
file (if applicable)./graphein/tests/*
directories (if applicable)./notebooks/
(if applicable)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
)black .
andisort .