2021.01 Public Release

askcos-site 2021.01

User notes:

• Implemented Ketcher molecule editor in IPP
• New feature to filter IPP results by reacting atoms
• Add SCScore termination criteria to tree builder
• Enable selection of buyables source in IPP and tree builder
• Expose number of pathways to return as a user option
• Enable disabling of price lookup in tree builder
• Support template attribute filters in IPP
• Add splash page during IPP loading
• Display solvent scores in condition recommender results
• Add support for new version of MCTS tree builder
• Implement pathway ranking and clustering model and API
• Redesign tree results page using jspanel
• Display precursor template rank in IPP
• Add QM descriptor model and API
• Add QM-based universal regioselectivity model and update general selectivity API
• Add new regioselectivity page in forward synthesis module
• Update navigation menu organization
• Add support for specifying tree builder result format
• Return tree lengths from tree builder API
• Add support for new regioselectivity model in IPP
• New reaction condition recommendation model added to API v2 and Forward Synthesis Planner
• Add search bar to home page as a new single-entry point to all tasks
• Replace aromatic site-selectivity page with new interactive interface in forward synthesis planner
• Replace atom mapping page with home page utility
• Switch draw page JS drawer to Ketcher
• Switch forward predictor JS drawer to Ketcher
• Add new "tree view" in IPP to highlight individual pathways
• Add feature to view all recommended templates in IPP
• Add pagination to tree list view panel in tree builder results page
• Update module overview page and add references
• Add option to invert reaction atoms filter to select conserved reaction atoms

Developer notes:

• Support custom django settings file
• Support celery task priorities
• Update Docker image Python version to 3.7 and RDKit version to 2020.03.06
• Move some processing of tree builder results from client to server
• Switch to api/v2 in forward prediction page
• Improved flexibility of mongodb, rabbitmq, and redis connections
• Switch to C++ version of rdchiral for improved performance
• Refactor IPP frontend code to use new graph data structure
• Add support for reaction SMILES to /api/v2/rdkit/smiles/canonicalize endpoint
• Reduce celery sub-tasks in impurity predictor worker for efficiency

Bug fixes:

• Enable precursor scoring using SCScore in IPP
• Do not load template in tree builder celery workers
• Canonicalize SMILES input in IPP
• Fix rabbitmq connection environment variable names
• Fix incorrect template attribute comparison operators in IPP
• Fix precursor re-clustering when loading tree builder results in IPP
• Fix treatment of duplicate chemicals in IPP
• Fix loading of tree builder results in treedata format

Breaking changes:

• API parameters changed for /api/v2/general-selectivity/ endpoint
• Graph format changed for saved tree builder results

2020.07 Public Release

askcos-site 2020.07

Release Notes

The following release notes describe changes since ASKCOS v0.4.1.

User notes:

• New general selectivity model available from the Interactive Path Planner UI and as an API endpoint
• Redesigned and consolidated forward prediction UI combining reaction condition prediction, forward synthesis prediction, and impurity prediction
• Drawing tool added to Interactive Path Planner UI
• The Interactive Path Planner now saves last used settings locally in the browser, and more visualization settings are exposed to the user
• Users can now initiate a tree builder search from the Interactive Path Planner
• Option added to automatically redirect to the Interactive Path Planner UI upon completion of tree builder (using new UI)
• Show building block source in the Interactive Path Planner and tree visualization UIs
• Reaction precedents for new template sets can be viewed in the UI
• Redesigned page for viewing and adding banned chemicals and reactions
• Add api v2 drawing endpoint and new drawing page
• Ask for confirmation before clearing IPP results
• Refine user interface and upgrade to Bootstrap 4
• Add option to completely disable third-party name resolution

Developer notes:

• Enabled versioning for the API and introduces API v2
• API endpoint created for the atom mapping tool
• API endpoint created for the impurity predictor
• Three new scoring coordinator specific workers have been created to handle template-free prediction, template-based prediction, and fast filter evaluation
• Reconfigure the Docker image so that new templates can be added without the image needing to be rebuilt
• Chemical historian information has been migrated into the mongodb
• Make it easier to use retrained models and template sets
• Use tokens to authenticate users that make API calls
• Added Makefile to facilitate building docker images
• Added option to retain atom mapping for forward prediction API calls
• Reduce initial website load time
• Optimize CI build time
• Add info about how to build image and use —local
• Use SUPPORT_EMAILS environment variable for support form
• Enable support for TensorFlow Serving model versions from TFServingAPIModel
• Add modularity for new template relevance models to use different input sizes
• Improve loading of cached IPP options to handle new options
• Rename blacklist to banlist across askcos-site
• Pass template prioritizer version to tree builder
• Download new versions of browser cached static files on upgrades

Bug fixes:

• Remove broken links from the old context pages
• Forward Predictor API may return -Infinity in JSON response
• Fix available worker calculation on Celery status page
• Handle loss of connection error more gracefully during async polling in client
• Fix issue preventing regioselectivity check from being disabled in IPP
• Remove hard-coded template set names in retro api (v2) endpoint
• Properly pass cluster settings in tb_c_worker.get_top_precursors
• Prevent logout/login loop
• Re-enable multi-select in IPP to remove multiple nodes
• Fix backup issue by reverting to drf-jwt 1.14
• Remove custom css for browsable api due to Bootstrap version incompatibility