Need to validate equivalence ratio in ignition delay cases

pr-omethe-us / PyKED

Python interface to the ChemKED database format

https://pr-omethe-us.github.io/PyKED/

BSD 3-Clause "New" or "Revised" License

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Need to validate equivalence ratio in ignition delay cases #105

Closed bryanwweber closed 5 months ago

bryanwweber commented 6 years ago

Need to use the given composition for the ignition delay data point to calculate the equivalence ratio and validate that the given value (if present) is correct.

To do so, need to convert InChI or SMILES to molecular formula. Can use a regex to get molecular formula from InChI, but SMILES will be a little harder. @rwest is thinking about this

bryanwweber commented 6 years ago

Related to #23

bryanwweber commented 6 years ago

This turns out to be not so easy... for instance, what is a fuel and what is an oxidizer? I don't want to force people to include specifications saying "This is a fuel, this is an oxidizer"