Closed dhimanray closed 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.
@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.