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.

2024.07 Release Notes

askcos2_core

• Solute parameter prediction incorrect (Solubility predictor) mlpds_mit/askcosv2/askcos2_core#121)
• Extract legacy solubility image and add mini-batching for sync endpoint (Issue mlpds_mit/askcosv2/askcos2_core#118)
• Correct retrosim implementation to use on-the-fly generation of templates or appropriately general ones (Issue mlpds_mit/askcosv2/askcos2_core#116)
• Improve documentation for the buyables (Issue mlpds_mit/askcosv2/askcos2_core#115)
• [Buyable] Add compound/Add Buyables (Issue mlpds_mit/askcosv2/askcos2_core#106)
• Update extract_reaction to use original implementation (MR askcos2_core!98)
• Merge retro data (MR askcos2_core!97)
• Show guest accounts older than 30 days option on the last login column in the user admin page (Issue mlpds_mit/askcosv2/askcos2_core#96)
• Refactor/rework model name validation (MR askcos2_core!95)
• [Frontend-Config] Add frontend env vars (MR askcos2_core!94)
• Refactor/unbox solubility and minibatch api (MR askcos2_core!93)
• Aspire delivery (MR askcos2_core!92)
• Retrosim (MR askcos2_core!91)
• "View Recommended Template" in IPP always seems to use Reaxys model (Issue mlpds_mit/askcosv2/askcos2_core#23)

askcos_vue_nginx

• [IPP, Frontend] Change single-digit # Examples format to integers (Issue mlpds_mit/askcosv2/askcos-vue-nginx#342)
• Pistachio URL not working (Issue mlpds_mit/askcosv2/askcos-vue-nginx#340)
• Help button in draw does not display anything (Issue mlpds_mit/askcosv2/askcos-vue-nginx#326)
• [Tree Explorer] Add option to download the tree/graph as a JSON file (Issue mlpds_mit/askcosv2/askcos-vue-nginx#322)
• Message if node already expanded elsewhere in the IPP (Issue mlpds_mit/askcosv2/askcos-vue-nginx#316) Issue
• Download/export single route reaction smiles from the interactive path planner (Issue mlpds_mit/askcosv2/askcos-vue-nginx#301)
• Download/export single route reaction smiles from the interactive path planner (Issue mlpds_mit/askcosv2/askcos-vue-nginx#301)
• Not showing multiple models in reaction info window (Issue mlpds_mit/askcosv2/askcos-vue-nginx#298)
• Updated to display all model information (MR askcos-vue-nginx!208)
• Add gTag (MR askcos-vue-nginx!207)
• Get the config vars from mongo (MR askcos-vue-nginx!206)
• Cypress IPP test + Retro Page Test (MR askcos-vue-nginx!205)
• [Admin] Restructure the admin alert box (MR askcos-vue-nginx!204)
• [Admin] Create layout for admin page (MR askcos-vue-nginx!203)
• [Draw] Change draw button to accept size (MR askcos-vue-nginx!201)
• [RetroView] Replace the draw button for retro target (MR askcos-vue-nginx!200)
• [SolProp] Migrate Draw button for solprop page (MR askcos-vue-nginx!199)
• [Results] Migrate the results page to use breadcrumbs (MR askcos-vue-nginx!198)
• [Draw] Make seperate component for the draw button (MR askcos-vue-nginx!197)
• Display retrosim reaction reference (MR askcos-vue-nginx!196)
• [Input] Make the input rounded (MR askcos-vue-nginx!195)
• [Home/Drawing] Further break home page and drawing page changes (MR askcos-vue-nginx!194)
• [Home] Break the home component into info and search sheet (MR askcos-vue-nginx!193)
• [SupportDialog] Fix for Support Dialog (MR askcos-vue-nginx!192)
• [NPM] Update the npm packages (MR askcos-vue-nginx!191)
• [Network] Addon for Cypress (MR askcos-vue-nginx!190)
• [Banlist] Banlist add banned items and delete+toggle logic fix (MR askcos-vue-nginx!189)
• [Logs] Break log page into component (MR askcos-vue-nginx!188)
• [NotFound] Seperate notfound into it's own component (MR askcos-vue-nginx!187)
• [Dockerfile] Add git install command in the dockerfile (MR askcos-vue-nginx!186)
• [Network] Remove unused CSS for network (MR askcos-vue-nginx!185)
• [Footer] Change MIT logo (MR askcos-vue-nginx!184)
• [.env] Remove app version from env (MR askcos-vue-nginx!183)
• [Footer] Add commit and tag to the footer (MR askcos-vue-nginx!182)
• [Buyables] Fix the buyable ui (MR askcos-vue-nginx!181)
• [Utilities/Drawing] Break Draw into seperate component (MR askcos-vue-nginx!180)
• [BreadCrumb] Break the breadcrumb component into it's separate file (MR askcos-vue-nginx!179)
• [Network View] Fix the input for network toolbar (MR askcos-vue-nginx!178)
• Homepage cypress testing (MR askcos-vue-nginx!177)
• [TreeView] Fix for showing stats inside tree view (MR askcos-vue-nginx!176)
• Resolve "Cannot set termination logic for tree builder" (MR askcos-vue-nginx!175)
• Resolve "Can't set maximum building block price for IPP / tree builder" (MR askcos-vue-nginx!174)
• [Login] fix login page alignment (MR askcos-vue-nginx!173)
• [Snyk] Security upgrade nginx from 1.19-alpine to 1.25.5-alpine (MR askcos-vue-nginx!171)

retro/retrosim

• Return retrosim reaction reference (MR mlpds_mit/askcosv2/retro/retrosim!3))

retro_star

• Merging retro data (MR mlpds_mit/askcosv2/tree_search/retro_star!2)

mcts

• Merging retro data (MR mlpds_mit/askcosv2/tree_search/mcts!2)
• Limiting selection using max_depth (MR mlpds_mit/askcosv2/tree_search/mcts!1)

retro/template_relevance

• Duplicate template _id field when importing templates to mongodb generated with templ_rel_preprocessor.py (Issue mlpds_mit/askcosv2/retro/template_relevance#9)
• Refactor predictor to use rxns_with_template file during preprcoessing as the... (MR mlpds_mit/askcosv2/retro/template_relevance!5)
• Reformatting and prefixing template _id with data_name (MR mlpds_mit/askcosv2/retro/template_relevance!4)
• Replaced default values of intra_only and dimer_only with those extracted from template metadata (MR mlpds_mit/askcosv2/retro/template_relevance!3)

Expand_one

• Return retrosim reaction reference (MR mlpds_mit/askcosv2/tree_search/expand_one!2)

Solubility

• Clean up env and lock numpy version to 1.19.4 (MR solubility!3)
• Clean up and update Dockerfile; added in deployment.yaml (MR solubility!2)

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