1.0.0

This 1.0 release adds a large amount of additional data and analysis from our last release, including:

• Add SAMPL8 CB8 submissions/data/experiments
• Add CB8 analysis
• Add GDCC challenge/experiments/results
• Add GSK physical properties challenge and challenge
• Run GSK physical properties challenge
• Add info on physical properties experiments
• Add GSK physical properties experimental results
• Add pKa/logD analysis

See detailed changelog in overall README.md for more details.

SAMPL8 CB8 "drugs of abuse" challenge inputs

This archives the final inputs that were available for the SAMPL8 CB8 drugs of abuse challenge. Previous changes included here were:

• June 9, 2020: Add first info on CB8 "drugs of abuse" challenge from Isaacs.
• June 16, 2020: Fix cocaine structure, which was incorrectly listed as the ethyl ether rather than the methyl ether. Affects all G7 files.
• August 21, 2020: Add CB8 submission template file and host-guest instructions (for now only for CB8, other host-guest system information will be updated as it becomes available).
• Sept. 2, 2020: Add submission instructions. The submissions system is now live at http://sampl-submit.us-west-1.elasticbeanstalk.com/submit/SAMPL8-Isaacs.