Issue 170 lam validators #287
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since we're only exposing a copy of the annotations it's safe enough
use Chem.AddHs() on fixtures to make test cases more realistic this changes the hash of the resulting test as the hash of the SmallMoleculeComponent within has changed
catches some cases where bad indices are provided fixes #170
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Hello @richardjgowers! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:
Comment last updated at 2024-02-09 09:58:38 UTC |
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #287 +/- ##
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Coverage 98.93% 98.93%
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Files 36 36
Lines 1969 1979 +10
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+ Hits 1948 1958 +10
Misses 21 21 ☔ View full report in Codecov by Sentry. |
gufe/mapping/ligandatommapping.py
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| for i, j in componentA_to_componentB.items(): | ||
| if not (0 <= i < nA): | ||
| raise ValueError(f"Got invalid index for ComponentA ({i}); " | ||
| f"must be 0 <= n <= {nA}") |
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Should this be must be 0 <= n < {nA}?
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Adds a check to LigandAtomMapping that indices are possibly within the molecules. E.g. if I provide index 100 to a molecule with 10 atoms then something isn't correct and I can provide an error immediately.