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General considerations

You can run predictions on OCHEM using simple REST-like web services.

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Info

Some OCHEM models (e.g. models aggregated using Bagging method), require significant amount of calculations.
Thus, prediction of even a single molecule can take a minute. However, predictions are cached and will be very fast for repetitive calls.

Service URLs and formats

To post a task, run the following request:

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Code Block
{
        "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"
}