Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Add changelog, update contributors #7

Open
wants to merge 2 commits into
base: master
Choose a base branch
from
Open
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
6 changes: 5 additions & 1 deletion README.md
Original file line number Diff line number Diff line change
Expand Up @@ -81,9 +81,13 @@ $ tox
- J. Peter Guthrie (University of Western Ontario)

### Other contributors
- David L. Mobley, UC Irvine, who maintains this repository
- David L. Mobley, UC Irvine, who maintains this repository with help from the community
- Charles T. Hoyt, who helped with CI and data integrity tests
- Probably students and others who worked with Dr. Guthrie over the years, but I (DLM) do not have their information

## Changelog
- 2021-12-20: Added CI testing to ensure SMILES are non-null and parseable; add code quality checks; use GitHub actions to ensure tests run/continue working/etc.

## Citing this work
Please cite this GitHub repository, as well as "The Guthrie Hydration Free Energy Database of Experimental Small Molecule Hydration Free Energies," J. Peter Guthrie and David L. Mobley, eScholarship, [https://escholarship.org/uc/item/53n2h10t](https://escholarship.org/uc/item/53n2h10t).

Expand Down