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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.

Way 1: "Request until done"

To post predict a prediction task for a molecule, run the following request (as example):

https://ochem.eu/modelservice/getPrediction.do?modelId=YOUR_1&mol=c1ccccc1

It will predict mutagenicity of benzene (c1ccccc1 is MOLECULE) using the AMES model https://ochem.eu/model/1 (1 is MODEL_ID)

In general your request should have form https://ochem.eu/modelservice/getPrediction.do?modelId=MODEL_ID&mol=YOUR_MOLECULEModel id MOLECULE   where MODEL_ID is the public model identifier or "model identity" (GUID) provided by OCHEM administration. If you plan to use predictions systematically, it is recommended to request a model identity (GUID).The molecule and MOLECULE is the analyzed molecule. 

The MOLECULE can be in SMILES or SD format. For both the formats, multiple molecules can be posted using $$$$ separator.
It is much more efficient to predict molecules in batches rather than posting separate tasks for each molecule.

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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": "2.71", 
                "value": "2.71", // Prediction value (round it as you find necessary)
                "dm": "0.86", // The "distance to model" used for the accuracy estimation
                "property": "log(IGC50-1)", // The predicted property
                "accuracy": "0.70", // The prediction accuracy (RMSE)
                "realValue": "0.0"
            }],
            "depictionID": "1000651576"
        }],
        "metaserverTaskId": "0",
        "status": "success",
        "modelDescriptionUrl": "http://ochem.eu/model/3"
}

Way 3: Using single SMILES

Another and a simpler way to get prediction is to use

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request, e.g.,

https://ochem.eu/modelservice/getPrediction.do?modelId=1&mol=c1ccccc1

to predict mutagenicity using AMES model https://ochem.eu/model/1

You will get a similar JSON results as above, but without a need to use explicitly taskId. This calculation, however, can be  performed with only a single molecule.