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2021.01 Public Release

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@mliu49 mliu49 released this 24 Feb 22:43
2021.01
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Learn about vigilant mode.

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
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