ABFE protocol #1045
ABFE protocol #1045
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🚨 API breaking changes detected! 🚨 |
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🚨 API breaking changes detected! 🚨 |
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🚨 API breaking changes detected! 🚨 |
Codecov Report❌ Patch coverage is Additional details and impacted files@@ Coverage Diff @@
## main #1045 +/- ##
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- Coverage 95.46% 92.88% -2.58%
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Files 174 183 +9
Lines 14584 15765 +1181
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+ Hits 13923 14644 +721
- Misses 661 1121 +460
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hannahbaumann
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hannahbaumann
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@IAlibay I'll approve the PR, pending the lambda restraints discussion on Monday!
| # interacting (which would be non-interacting for us) | ||
| lambdas['lambda_electrostatics'] = [1-x for x in lambda_elec] | ||
| lambdas['lambda_sterics'] = [1-x for x in lambda_vdw] | ||
| lambdas['lambda_restraints'] = [x for x in lambda_rest] |
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Just double checking @hannahbaumann - this is correct now right? I.e. the factory expects 0 as not applied and 1 as fully interacting, so we just let it be the way it is.
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Yes, this looks good!
hannahbaumann
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Thanks @IAlibay , the restraints settings look good to me! just left a spelling suggestion and a question regarding some comments, but will already approve since those are not that important.
| # interacting (which would be non-interacting for us) | ||
| lambdas['lambda_electrostatics'] = [1-x for x in lambda_elec] | ||
| lambdas['lambda_sterics'] = [1-x for x in lambda_vdw] | ||
| lambdas['lambda_restraints'] = [x for x in lambda_rest] |
There was a problem hiding this comment.
Yes, this looks good!
| 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, | ||
| 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.65, 0.7, 0.75, 0.8, 0.85, 0.9, 0.95, 1.0], | ||
| lambda_restraints=[ | ||
| 0.0, 0.2, 0.4, 0.6, 0.8, 1.0, |
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Yes, this is matching now!
Co-authored-by: Hannah Baumann <[email protected]>
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No API break detected ✅ |
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