Evaluate host idxs atoms in DSSP filters after distance evaluation [Issue #1418] #1440
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #1440 +/- ##
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- Coverage 95.19% 93.15% -2.04%
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Files 165 165
Lines 12433 12446 +13
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- Hits 11835 11594 -241
- Misses 598 852 +254
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atravitz
changed the title
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| if len(stable_ag) < 20: | ||
| if len(filtered_host_idxs) < 20: |
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It's just a heuristic that Hannah and I decided upon. We'll probably refine in the future, but for now it's ~ 6 residues if you're using the backbone.
Co-authored-by: Alyssa Travitz <31974495+atravitz@users.noreply.github.com>
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| if filtered_host_idxs is None: | ||
| filtered_host_idxs = _host_atoms_search( | ||
| atomgroup=selected_host_ag, |
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Would we also want to try out the protein chain selection (as in line 154) when no dssp filter is applied, or just use the selected host ag?
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Can you raise an issue for this? We can address it separately.
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I think the two tests are failing because the selected residues are now outside the 1.5nm distance |
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No API break detected ✅ |
When finding host atoms, rather than just looking at the number of atoms in the atomgroup prior to evaluating how far they are from the guest anchor, we now check how many atoms there are after distance filtering.
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