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ModelSEED
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Fix: InChI-first shattered 461 metal compounds; formula column dropped every R group
- #296
#296
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samseaver
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ModelSEED:dev
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freiburgermsu:marvin-26.1-protonation-r-group-fix
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Sep 23, 2026
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Fix: InChI-first shattered 461 metal compounds; formula column dropped every R group
#296
samseaver
merged 6 commits into
ModelSEED:dev
ModelSEED/ModelSEEDDatabase:dev
from
freiburgermsu:marvin-26.1-protonation-r-group-fix
freiburgermsu/ModelSEEDDatabase:marvin-26.1-protonation-r-group-fix
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Commits on Sep 22, 2026
Fix: the formula column was dropping R groups from 8,704 rows
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Correct the R-group counts: Ru/Rb/Rh inflate a naive substring test
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sources.yaml: say where formula and charge come from
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Fix: InChI-first shattered 461 metal compounds
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Commits on Sep 23, 2026
Protonate the InChI row rather than passing the source through
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Remove a macOS ._.DS_Store swept in by a directory-level git add
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