Ersilia Model Hub Identifier: eos2srx
187
Scores how readily a compound can be made by running a retrosynthetic search against the ZINC catalogue of purchasable building blocks, so the result reflects commercial availability rather than structure alone. A directed message-passing network proposes disconnections, restricted to templates that split the target into smaller precursors, so protecting-group steps cannot be expressed. Returns a continuous score plus the step and precursor counts of the best route. The bundled checkpoint is the authors release retrained after the paper.
This model was incorporated on 2026-09-25.Last packaged on 2026-09-28.
eos2srxsynomegaAnnotationProperty calculation or predictionAnyAnySynthetic accessibility, Chemical synthesisCompound110FixedBelow are the Output Columns of the model:
| Name | Type | Direction | Description |
|---|---|---|---|
| synscore | float | high | SynOmega synthesizability score computed from the count of non-purchasable starting materials in the best route |
| bb_coverage | float | high | Fraction of the best route starting materials that are purchasable |
| solved | float | high | One if a route within the depth limit was found with every starting material purchasable and zero otherwise |
| u | float | high | Number of starting materials in the best route that are not purchasable |
| min_steps | float | high | Reactions in the shortest solved route and empty when no solved route was found |
| min_route_depth | float | high | Longest linear sequence of the shortest solved route and empty when no solved route was found |
| num_routes | float | high | Number of distinct solved routes found for the target |
| num_leaves | float | high | Starting materials in the best route found |
| num_purchasable_leaves | float | high | Starting materials in the best route that are purchasable |
| expansions | float | high | Node expansions the search used for this target |
LocalExternalAMD64, ARM6422414781824.16Computational Performance (seconds):
149.95217.04-1Peer reviewed2026This package is licensed under a GPL-3.0 license. The model contained within this package is licensed under a MIT license.
Notice: Ersilia grants access to models as is, directly from the original authors, please refer to the original code repository and/or publication if you use the model in your research.
To use this model locally, you need to have the Ersilia CLI installed. The model can be fetched using the following command:
# fetch model from the Ersilia Model Hub
ersilia fetch eos2srx
Then, you can serve, run and close the model as follows:
# serve the model
ersilia serve eos2srx
# generate an example file
ersilia example -n 3 -f my_input.csv
# run the model
ersilia run -i my_input.csv -o my_output.csv
# close the model
ersilia close
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Content type
Image
Digest
sha256:5ad824c4e…
Size
839.7 MB
Last updated
6 days ago
docker pull ersiliaos/eos2srx