Releases: xchem/fragalysis-stack
Releases · xchem/fragalysis-stack
Migrate to python 3.7
- migrate back-end to python 3.7 (from 2.7)
- use pymysql instead of mysql.connect in authorisation step to prevent infinite hang
- use .read_csv instead of .from_csv in pandas metadata step in loader
Compound sets for unique targets
fixes the bug where all compound sets are shown for all targets
Front-end RHS
- computed molecules on RHS
Serve all uploaded data
- Add field 'zip_archive' to Target model
- On upload of data, data is moved to media/targets and zipped up
- location passed to Target model
- all uploaded data then accessible to users via path at 'zip_archive'
Include metadata in Targets view
- Include metadata file in targets view
- include code to attach metadata in loader
- include code to allow download of metadata from endpoint
Increase RHS data upload size and text to bools
Incorporates backend pull request #176 changes:
- Increases upload size to 25 mb
- Bools from text scores
- Creates data directories for uploaded data
- Changes Docker compose settings to use Postgres DB
RHS liqourice default view and italic ranks
Updating production with pull requests:
#374 - Set default view of ligands as liqourice
#372 - Display rank in italics on RHS
Computed Sets
Introduction of computed sets, which are sets of molecules that have had their 3D structure calculated by some external computational methods.
Authentication update
New important code in the back-end to re-enable authentication through CAS and against ispyb, which broke when we lost the site-site VPN.
First AWX production release
Merge pull request #39 from InformaticsMatters/im-travis Changes for kubernetes (a 'heads-up' PR)