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Add new helper functions to PDBManager
#322
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3d8e17a
Add name parsing function to PDBDataset API
94c9fae
Merge branch 'master' of https://github.com/amorehead/graphein
99e329c
Add new helper functions for working with non-protein molecule types …
72573e6
Update variable names and default values
a035384
Update syntax
c07bea1
Restore .gitignore
361b940
Restore .gitignore
efc2d3d
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] a6c4a6e
Handle edge case
9831fc3
Merge branch 'master' of https://github.com/amorehead/graphein
768f15f
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] 6b1879e
Handle edge cases in export function
c5d7d6e
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] e527f74
update changelog
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I may be being a little pedantic here but I see two possible edge cases with this:
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No problem. Points 1 and 2 didn't come to my mind when I originally implemented this, and I kept expanding on it until now. In light of these points, I think it makes more sense to avoid skipping such DataFrames altogether. It will then be the user's responsibility to "vet" the exported PDB files for these kinds of edge cases in their selected PDBs. Better yet, we can simply issue a warning to users that no "standard" atoms were found post-filtering. However, we would then still export the PDB complex as requested.
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I've modified this logic to only issue a warning in such an edge case now.