fix: corrected sign error and clarified calculation of binding energy#363
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nope-sto wants to merge 1 commit intojwohlwend:mainfrom
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fix: corrected sign error and clarified calculation of binding energy#363nope-sto wants to merge 1 commit intojwohlwend:mainfrom
nope-sto wants to merge 1 commit intojwohlwend:mainfrom
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nope-sto
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Jun 13, 2025
nope-sto
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- Fixed a sign error in the binding energy calculation.
- Improved the description to clearly show the derivation of both free binding energy (ΔG) and pIC50, avoiding potential confusion.
- Fixed a sign error in the binding energy calculation. - Improved the description to clearly show the derivation of both free binding energy (ΔG) and pIC50, avoiding potential confusion.
volgin
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Feb 28, 2026
Cherry-pick of upstream PR jwohlwend#363 by nope-sto. Replaces incorrect conversion formula with proper ΔG_binding derivation via pIC50, including full mathematical derivation.
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FYI — we cherry-picked this fix into volgin/boltz-community, a community-maintained fork with relaxed dependency pins. Thanks for the contribution! |
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