chembl/mcp repository overview

⁠OpenFaaS Conformal Prediction models

Re-implementation of https://doi.org/10.1186/s13321-018-0325-4⁠ with LightGBM⁠.

Predicting only models with CCR ((sensitivity + specificity) / 2) >= 0.85

⁠Installation

⁠Build the image:

faas-cli build -f of_conformal.yml

⁠Deploy it to OpenFaaS

faas-cli deploy -f of_conformal.yml

⁠Run it locally (image available in DockerHub⁠)

Since it needs to load the models into memory it may take few minutes to start properly replying.

docker run -p 8080:8080 chembl/mcp

curl -X POST -H 'Accept: */*' -H 'Content-Type: application/json' -d '{"smiles": "CC(=O)Oc1ccccc1C(=O)O"}' http://127.0.0.1:8080