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ModelSEED / ModelSEEDDatabase

This repository contains the definitive copy of the biochemistry and metadata used to construct models using the ModelSEED/ProbAnno approach
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Updating formula charge #114

Closed samseaver closed 5 years ago

samseaver commented 5 years ago

Don't merge this PR just yet. It's the latest round of updates from the InChI strings that were updated last year, it doesn't yet include the updates from the InChI strings generated this year.

To summarize these three commits:

1721 Reactions were updated (with protonation and water balancing) but no change in status 162 Reactions updated to "OK" based on change in mass and/or charge from InChI 377 Reactions status changed, but not from or to OK 50 Reactions status were degraded from OK to unbalanced, ten of which are conditional reactions in templates. My next task is to curate these directly, evidence already points to a few common compounds with incorrect formula.

samseaver commented 5 years ago

I'm closing this PR, I found out in a roundabout way that OpenBabel's Mol parsing is not up to scratch, and so I'm testing RDKit today.