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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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Update of InChIKey and SMILE in compounds #88

Closed samseaver closed 6 years ago

samseaver commented 6 years ago

An important note is that if there was any apparent conflict between InChIKey or SMILE strings for the same listed compound, currently nothing is listed in the compounds file. The same conflicts will be reported independently, and used to curate the biochemistry moving forward.

Users can still find the conflicting structures in the Biochemistry/Structures folder.

samseaver commented 6 years ago

I'm closing this, I just realized that I may not be including the proton count for compounds which have been correctly charged.

samseaver commented 6 years ago

Addressed my concern, I'd done it right, but I also added back in the original InChI so that it's easier to parse.

@cshenry @JamesJeffryes I'd like to merge this PR shortly, but we will discuss this at the next Jam.

JamesJeffryes commented 6 years ago

@samseaver Do you want me to review this PR?

samseaver commented 6 years ago

Yes, in that the inchikey and smiles field in the compounds is filled appropriately