ASKCOS

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2024.10 Release Notes ​

ASKCOS Development ​

Software package for the prediction of feasible synthetic routes towards a desired compound and associated tasks related to synthesis planning. Originally developed under the DARPA Make-It program and now being developed under the MLPDS Consortium.

askcos2_core ​

  • SMILES output by handler should be canonicalized + deduplicated (Issue askcosv2_core#135)
  • TaskCreate RDKit Utility Endpoint (Issue mlpds_mit/askcosv2/askcos2_core#131)
  • Multiple errors in calculating "one-step calculation", blocks interactive path planner (Issue mlpds_mit/askcosv2/askcos2_core#130)
  • Turn off backend caching on error (Issue mlpds_mit/askcosv2/askcos2_core#125)
  • MCTS pathway enumeration gets stuck sometimes (Issue mlpds_mit/askcosv2/askcos2_core#119)
  • Add ranking back to the Condition recommender (Issue mlpds_mit/askcosv2/askcos2_core#111)
  • Refactor/rework backup restore to use mongo cli (MR askcosv2_core!109) ·
  • [RDKit] Add to_sdfile API in rdkit (MR askcosv2_core!108)
  • update env version and support email (MR askcosv2_core!107)
  • add exact_match to backend option (MR askcosv2_core!106)
  • add lookup_by_exact_product_smiles in reactions (MR askcosv2_core!105)
  • additional error handling for atom mapping (MR askcosv2_core!104)
  • retro-star value network (MR askcosv2_core!103)
  • Add molecular_complexity to configs and wrappers (MR askcos2_core!102)
  • store access_token in cookie and add cookie-based authentication (MR askcos2_core!101)
  • add error handling and fall back to unmodified mol on alignment error (MR askcos2_core!100)
  • Issues deploying custom one-step template-based retrosynthetic model (Issue mlpds_mit/askcosv2/askcos2_core#99)

askcos-vue-nginx ​

  • Copy All Reaction ID's not working on the Aromatic C-H functionalization page (Issue askcos-vue-nginx#358)
  • [Tree Builder] Result Info not displaying the settings properly (Issue askcos-vue-nginx#355)
  • When adding a precursor manually on the IPP, it should be added to the display graph automatically (Issue askcos-vue-nginx#354)
  • “Score” is not well explained in reaction detailed view (Issue askcos-vue-nginx#353)
  • IssueAugmented transformer model for forward synthesis may fail to crash gracefully (Issue mlpds_mit/askcosv2/askcos-vue-nginx#343)
  • Product Prediction Smiles Copy in Result Section copies the wrong smiles. (Issue askcos-vue-nginx#337)
  • MCTS recognizes that there is a path (i.e. "first_path_time" returns a nonzero value) but does not return any paths (Issue mlpds_mit/askcosv2/askcos-vue-nginx#332)
  • Setting update in askcos-vue-nginx not reflected upon rebuild, unless "empty cache and hard reload" in browser (Issue mlpds_mit/askcosv2/askcos-vue-nginx#330)
  • Hovering over precursors no longer shows number of appearance (issue mlpds_mit/askcosv2/askcos-vue-nginx#321)
  • Node visualization error in IPP (Issue mlpds_mit/askcosv2/askcos-vue-nginx#319)
  • [Test] Improve test coverage for js files (Issue askcos-vue-nginx#271)
  • Testing Task for IPP (Issue mlpds_mit/askcosv2/askcos-vue-nginx#126)
  • [PWA] add functionality to check for PWA online or offline (MR askcos-vue-nginx!225)
  • [IPP] Rename score to precursor score (MR askcos-vue-nginx!224)
  • [SiteSelectivity] Copy to Clipboard fixed (MR askcos-vue-nginx!223)
  • [MolCom] Add Molecular Complexity page (MR askcos-vue-nginx!222)
  • [QM] 3D Visualization for the QM page (MR askcos-vue-nginx!220)
  • [Accross all pages] Dark mode theme 🚀 (MR askcos-vue-nginx!219)
  • [Auth] Cookie based authentication (MR askcos-vue-nginx!217)
  • [common] Re-wrote logic for common js files (MR askcos-vue-nginx!216)
  • [Result Store] Optimize results store (MR askcos-vue-nginx!215)
  • [Optimize Admin] Improve Admin Page (MR askcos-vue-nginx!214)
  • [QM] Fix for using rdkit api (MR askcos-vue-nginx!213)
  • [Home] Show recent search history (MR askcos-vue-nginx!212)
  • [Tree Builder] Fix the strategy displayed on the tree builder setting page (MR askcos-vue-nginx!211)
  • [Home] Update the hero section (MR askcos-vue-nginx!210)
  • Does it make sense to scale down the IPP UI? (Issue mlpds_mit/askcosv2/askcos-vue-nginx#173)
  • [Testing/IPP] Chemical Node Detail - Precursors (Issue mlpds_mit/askcosv2/askcos-vue-nginx#136)
  • Weird third option in ordering -> [check all sorting function if possible] - eg my result, solvent screening... (Issue mlpds_mit/askcosv2/askcos-vue-nginx#120)

molecular_complexity ​

  • Update error handling (MR molecular_complexity!2)
  • module for molecular_complexity (MR molecular_complexity!1)

retro_star ​

  • Update pathway enumeration (MR mlpds_mit/askcosv2/tree_search/retro_star!3)

tree_search/mcts ​

  • Update pathway enumeration (MR mlpds_mit/askcosv2/tree_search/mcts!4)

retro/template_relevance ​

  • Serving reaxys model returns a value error when I attempt to make a prediction (Issue mlpds_mit/askcosv2/retro/template_relevance#7)
  • Question: does retraining produce historian and reaction reference data? (Issue mlpds_mit/askcosv2/retro/template_relevance#3)

forward_predictor/augmented_transformer ​

  • at_handler_fix (MR mlpds_mit/askcosv2/forward_predictor/augmented_transformer!1)

Deployment ​

We currently support two methods for deploying ASKCOS: Docker Compose (recommended) and Kubernetes (limited support). Docker Compose is a simpler method for deploying on a single workstation, while Kubernetes is more complex but is suitable for scaling across multiple nodes.

Hardware and Software Requirements ​

Please review the hardware and software requirements before proceeding to install ASKCOSv2.

Deployment options ​

ASKCOS is highly modularized and can be installed locally in two ways (click the links for installation instructions):

  1. Full/Quickstart
  2. Customizable

Upgrade Information ​

ASKCOSv2 can be easily upgraded by following the instructions here.

Member companies can find more deployment options on the members site

Released under the MIT License.

Copyright © 2024 MIT MLPDS