General considerations
You can run predictions on OCHEM using simple REST-like web services.
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Some OCHEM models (e.g. models aggregated using Bagging method), require significant amount of calculations. |
Service URLs and formats
To post a task, run the following request:
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{ "taskId": "0", // Array of predictions (for each input molecule) "predictions": [{ "moleculeID": "1002136505", // Array of predictions for a given molecule. Normally, contains only one prediction. // Can contain multiple predictions for multi-models "predictions": [{ "unit": "-log(mmol/L)", // Name of the predicted class for classification models. Same as "value" for regression models. "predictedValueString": "2.7139999866485596", "value": "2.7139999866485596", // Prediction value (round it as you find necessary) "dm": "0.8611000180244446", // The "distance to model" used for the accuracy estimation "property": "log(IGC50-1)", // The predicted property "accuracy": "0.7065203028344436", // The prediction accuracy (RMSE) "realValue": "0.0" }], "depictionID": "1000651576" }], "metaserverTaskId": "0", "status": "success", "modelDescriptionUrl": "http://ochem.eu/model/3" } |