samplchallenges / SAMPL8

Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
https://samplchallenges.github.io
MIT License
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Updates HG Analysis to include GDCC #25

Closed amezcum1 closed 3 years ago

amezcum1 commented 3 years ago

Updates host-guest analysis to include GDCC (TEMOA/TEETOA) dataset. Also added reference calculations as non-ranked submissions, and includes analysis of GDCC without optional TEMOA-G3 system (GDCC_no_optional directories).

When you get a chance can you have a look at the _experimentalmeasurements.pdf table in _/SAMPL8/hostguest/Analysis/ExperimentalMeasurements/PDFTable/ directory ? Particularly the notation of the measured Ka values, and the location of the superscripts of (next to host-guest system names) in the table. Is the table easy to follow? Informative enough?

Thank you in advance.

davidlmobley commented 3 years ago

On the experimental table -- I'd say this works for a first pass. There are some minor details I'd probably want to clean up in a revision

The footnotes/subscripts seem fine to me as is.

Leaving this here for now and will try and take a quick pass through the rest, or at least as much as I have time for.