Skip to content

Commit

Permalink
Update change log for release.
Browse files Browse the repository at this point in the history
  • Loading branch information
davidlmobley committed Nov 28, 2019
1 parent b9891cb commit 078485d
Showing 1 changed file with 1 addition and 0 deletions.
1 change: 1 addition & 0 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -42,6 +42,7 @@ All three host-guest components of this challenge are now final and launched, th
- **Release 0.2** (Sept. 24, 2019, DOI [10.5281/zenodo.3459975](https://dx.doi.org/10.5281/zenodo.3459975)): Adds host-guest submission template files and instructions; makes more clear which compounds/cases are optional; makes clear that free energy predictions (and uncertainties) are required; enthalpies optional; adds links to [host-guest submission system](http://sampl-submission.us-west-1.elasticbeanstalk.com/submit/)
- **Release 0.3** (Sept. 26, 2019, DOI [10.5281/zenodo.3462865](https://dx.doi.org/10.5281/zenodo.3462865)): Corrected likely charges/protonation states for MGLab23 and MGLab24 in overview table and in jpg and PDF files. Updated corresponding coded and noncoded CDX files. Fixed a mixture of UNK and MGO residue names. Eliminates all instances of atom name HQ which should correspond to a carbon (which for some reason was instead named HX in some hosts, likely causing problems for some workflows). This has been mapped to atom name C9. Reconnects missing bonds in the PDB section of several models. See [PR 42](https://github.com/MobleyLab/SAMPL7/pull/42) for full details. Also removes outdated info in README.md and removes extra guest listed in TrimerTrip submission template.
- **Release 0.4** (Oct. 30, 2019)): Adds Isaacs' group TrimerTrip binding data (in `host_guest/analysis/ExperimentalMeasurements`); adds TrimerTrip submissions; adds PHIP2 protein-ligand challenge Stage 1 details.
- **Release 0.41** (Nov. 27, 2019)): Fixes and corrects some SMILES formatting errors (see release notes) for protein-ligand challenge, adds host-guest experimental data, adds submission instructions for stage 1 protein-ligand challenge.

### Changes not in a release
- (11/2/19, PHIP2) Fix misformatted SMILES line on line 620 of `fragments_screened.csv` for PHIP2 screening challenge.
Expand Down

0 comments on commit 078485d

Please sign in to comment.