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.
2024.04 Release Notes
askcos2_core
- Remove the csv option to upload buyables (Issue askcos2_core#112)
- Cluster similar precursors - open cluster modal - edit & delete button (Issue askcos2_core#110)
- IPP clustering confusion (Issue askcos2_core#109)
- Thresholds values can be surpassed in buyables page (Issue askcos2_core#108)
- Adding new compound in buyables is not working, added buyable can not be found. (Issue askcos2_core#107
- Tree builder [Retro Star]- score & cluster pathway, reaction classification, pmi calculation not shown, count analogs fail. (Issue askcos2_core#105)
- IPP does not add children to chemical node if that chemical node already exists (Issue askcos2_core#100)
- Prevent IPP graph from re-rendering/re-positioning when clicking on non-buyable node (Issue askcos2_core#90)
- tree analysis fix (MR askcos2_core!90)
- upload canonicalize fix (MR askcos2_core!89)
- buyables json schema add compound input (MR askcos2_core!88)
- buyables add, delete api fix (MR askcos2_core!87)
- new buyables em&sa links fixed (MR askcos2_core!86)
- buyables sim search aggregate (MR askcos2_core!85)
- buyables with properties (link & avail) (MR askcos2_core!84)
- add retro g2s config back (MR askcos2_core!83)
- Refactor/move precomputation upstream to predeployment (MR askcos2_core!82)
- Add QM Descriptor to backend (MR askcos2_core!81)
- Feature/add controller for tree search (MR askcos2_core!80)
- added examples for retro, forward and context (MR askcos2_core!79)
- fast filter batch wrapper added (MR askcos2_core!78)
- Implement automatic removal of guest accounts on public ASKCOS website (Issue askcos2_core#55)
- Extend the buyables database and provide purchasing ability (Issue askcos2_core#51)
- Add support to allow installation to EKS (Issue askcos2_core#50)
- Include changes to the CI/CD pipeline to allow/support installation in the cloud (Issue askcos2_core#49)
- Create a utility page for QM information (Issue askcos2_core#48)
- Add "Retro *" retrosynthesis strategy (Issue askcos2_core#46)
- Account creation/admin page: User emails are not captured (Issue askcos2_core#13)
- Template-free models return nonsensical results; debug Retro Graph2SMILES and add back into ASKCOS (Issue askcos2_core#8)
- Add "Retrosim" retrosynthesis strategy (Issue askcos2_core#5)
askcos_vue_nginx
- [Buyable] Remove CSV option, Add Select All sources, Add Lead time and propeties (Issue askcos-vue-nginx#329)
- [IPP] Cluster Modal not working (Issue askcos-vue-nginx#328)
- Change buyable links to support exact structure search, not substructure (Issue askcos-vue-nginx#327)
- Hovering over precursors no longer shows number of appearance (Issue askcos-vue-nginx#321)
- Please add the Terms of Service and Privacy statements (Issue askcos-vue-nginx#293)
- Expand the result upon clicking anywhere on the row (Issue askcos-vue-nginx#199)
- [Fix] More minor fixes (MR askcos-vue-nginx!170)
- Buyable ui (MR askcos-vue-nginx!168)
- [QM] Add QM Frontend page (MR askcos-vue-nginx!165)
- [IPP] Add option for other tree search algorithm (MR askcos-vue-nginx!164)
- Results Page Auto Update (MR askcos-vue-nginx!161)
- Add tree analysis status (MR askcos-vue-nginx!160)
- replace snackbar to confirm (MR askcos-vue-nginx!159)
retro/retrosim
- Refactor/shift indexing to backend (MR retrosim!2)
- Pre integration cleanup (MR retrosim!1)
qm_descriptors
- [QM] Add model scripts (MR qm_descriptors!1)
retro/template_relevance
- Set scheduler step to track validation accuracy + track more validation metrics (MR template_relevance!2)
Fast_filter
- batch endpoint added; debug comment on, still room for improvement (e.g. caching fp) (MR fast_filter!1)
askcos_docs
- init for vitepress (MR askcos_docs!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):
Upgrade Information
ASKCOSv2 can be easily upgraded by following the instructions here.
Member companies can find more deployment options on the members site