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darkreactions / ESCALATE_report

Transform experimental data into ML ready datasets!
http://escalation.sd2e.org/
MIT License
2 stars 1 forks source link

user defined solvent hotfix #40

Closed ipendlet closed 5 years ago

ipendlet commented 5 years ago

Oh the things we do for ....

Hot fix which adds the ability for "UserDefinedSolvent" in the chemdf. Most of the other information is not present for these solvents so we have to pass on some of the relevant calculations.

To pull this off I entered a few try: excepts which effectively avoid trying to convert the values in the chemdf to floats.

I would strongly recommend running the code to see if we can improve the error messages. THIS WORKS, but I think it could be made cleaner. See what I did and maybe we can iterate. I would favor getting this into production as it doesn't break anything and only will effect users that feel like they need the special user defined solvent thing.

https://docs.google.com/spreadsheets/d/1htERouQUD7WR2oD-8a3KhcBpadl0kWmbipG0EFDnpcI/edit#gid=1755798808

For example of the entry in the Chemdf

aadharna commented 5 years ago

Neither Mike nor I could get report to run, for various other reasons. So I'm going to merge this since it's needed for MIT and I don't see anything that looks like it would break, but we need to talk tomorrow.