SAMPL9/experimental_data at main · samplchallenges/SAMPL9

Name	Name	Last commit message	Last commit date
parent directory ..
CD	CD
WP6	WP6
README.md	README.md
experimental_measurements.csv	experimental_measurements.csv
experimental_measurements.json	experimental_measurements.json
generate_tables.py	generate_tables.py

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MANIFEST

WP6/ - Folder contains WP6 experimental data files provided by Isaacs on 11/30/2021.
- SAMPL9_Datasheet_20210727.cdx: A ChemDraw file that contains smiles strings and a view of the host and guest molecules.
- SAMPL9_answersheet.docx: A MS Word document that contains the measured thermodynamic data.
- SAMPL9_answersheet.csv: A machine-readable format version of SAMPL9_answersheet.docx. Contains the measured thermodynamic data
- host_and_guest_smiles.csv - a .csv. containing the host and guest smile strings from SAMPL9_Datasheet_20210727.cdx.
CD/ - Folder containing bCD experimental data files provided by the Gilson group
[experimental_measurements.X]: Summary table of experimental data in .csv and .json formats. Includes WP6 and bCD data. [generate_tables.py`]: Script used to create the experimental_measurements.X files based on experimental data provided by the Isaacs and Gilson groups.