Analysis updates based on manuscript comments #57
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aakankschit
commented
Feb 13, 2025
aakankschit
commented
- I am removing SAMPL8-20 (specifically pKa value of 11.44 associated with formal charge of -1) since we did not account for a microstate with this charge in our list of microstates provided to participants.
- Changed the method category of 3DS from LFER to QM+LEC
- Added a .csv file in the microstates folder which contains the formal charges of all microstates.
…ate with formal charge was not included in our list. Changing 3DS method category to QM+LEC from LFER. Adding .csv file with formal charges for all microstates
… error and correlation stats. The error stats plot are the ones included in the paper. Also including a folder for the checks that I carried out on the formal charges and the notebook I used to trouble shoot this issue.
…r selected transitions analysis was updated
…e matching formal charges with the SST and PST pKa analysis methods.
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