WaterBridge interaction #229
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## master #229 +/- ##
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+ Coverage 94.44% 94.72% +0.27%
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Files 21 22 +1
Lines 1513 1650 +137
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+ Hits 1429 1563 +134
- Misses 84 87 +3 ☔ View full report in Codecov by Sentry. |
addition of run_bridged_analysis
adjusted to have the metadata under the WaterBridge key with addition of _ligand_water and _water_protein additions
added suggested adjustments
* Update fingerprint.py added code for 2nd order water bridges * refactor: move to separate class * fix: typing * feat: add implementation for any order * chore: fix CI warning * fix: stable order of water residues in metadata * tests: rearrange waterbridge tests * refactor: introduce base bridged class and interface * tests: test water bridge params and validation --------- Co-authored-by: Cédric Bouysset <[email protected]>
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Adds water-mediated interactions to ProLIF. Continuation of PR #225