Add pKa analysis script (reading submissions only)

samplchallenges / SAMPL8

Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges

https://samplchallenges.github.io

MIT License

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Add pKa analysis script (reading submissions only) #43

Closed dhimanray closed 3 years ago

dhimanray commented 3 years ago

@davidlmobley I added the "physical_properties/pKa/microstate_analysis/micro_analysis.py" for reading the pKa submissions. I also modified the Chemaxon predictions csv file. The current file format is consistent with the rest of the submissions and is readable by the analysis script.

davidlmobley commented 3 years ago

For the record, this needs to be updated to analyze the pKa predictions. cc @amezcum1 and @aakankschit

I will likely get this PR merged (because it's from Dhiman's fork and thus will be hard for you to update) and then one/both of you can pick up the analysis from here.