2026.01 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
- Feature/keycloak nginx (MR mlpds_mit/askcosv2/askcos2_core!141)
- add utils for molecular info (MR mlpds_mit/askcosv2/askcos2_core!138)
- Feat: Keycloak service setup (MR mlpds_mit/askcosv2/askcos2_core!135)
- Update tooltip for overview of context recommendation (Issue mlpds_mit/askcosv2/askcos2_core#178)
- Implement an MCP server for the API gateway (Issue mlpds_mit/askcosv2/askcos2_core#176)
askcos-vue-nginx
- Ketcher smiles parsing not working in certain features (Issue mlpds_mit/askcosv2/askcos-vue-nginx#381)
- Change inspector name in the settings for impurity prediction (Issue mlpds_mit/askcosv2/askcos-vue-nginx#380)
- Update banlist reactions and chemicals in bulk (Issue mlpds_mit/askcosv2/askcos-vue-nginx#379)
- Add precursor properties for manually provided precursors in IPP (Issue mlpds_mit/askcosv2/askcos-vue-nginx#378)
- Rename Tree Builder Jobs in the results section (Issue mlpds_mit/askcosv2/askcos-vue-nginx#377)
- Add metadata for custom precursor (MR mlpds_mit/askcosv2/askcos-vue-nginx!267)
- Resolve "Cannot view settings of tree builder job while it is running" (MR mlpds_mit/askcosv2/askcos-vue-nginx!266)
- Update inspector name "Forward inspector" in Impurity Prediction settings (MR mlpds_mit/askcosv2/askcos-vue-nginx!263)
askcos_deploy
- update dev with mongo log and db backup for 2026.01 (MR mlpds_mit/askcosv2/askcos2_deploy!46)
retro/template_relevance
- Disable combine enantiomers when applying templates in TemplRelPredictor (for benchmarking) (MR mlpds_mit/askcosv2/retro/template_relevance!13 (merged))
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):
Upgrade Information
ASKCOSv2 can be easily upgraded by following the instructions here.
Member companies can find more deployment options on the members site