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.

2024.10 Release Notes

askcos2_core

• 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)
• Testing Task for IPP (Issue mlpds_mit/askcosv2/askcos-vue-nginx#126)
• 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)
• 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

• [Tree Builder] Result Info not displaying the settings properly (Issue mlpds_mit/askcosv2/askcos-vue-nginx#355)
• IssueAugmented transformer model for forward synthesis may fail to crash gracefully (Issue mlpds_mit/askcosv2/askcos-vue-nginx#343)
• 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 mlpds_mit/askcosv2/askcos-vue-nginx#271)
• [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