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

Since a prediction is not an instantaneous task and can take several seconds to minutes, the prediction is performed asynchroniously, that is in two steps:

  1. Start a prediction task and get a task ID
  2. Fetch your prediction task using the task ID from step (1). Keep fetching until the task is ready

To post a task, run the following request:

https://ochem.eu/modelservice/postModel.do?modelId=YOUR_MODEL_ID&mol=YOUR_MOLECULE

The resulting JSON will look like:

{
    "modelResponse": {
        "taskId": "1000042989", // This is the task ID you need to know
        "metaserverTaskId": "-1",
        "status": "success"
    }
}

Given that the result.modelResponse.status is "success", the task ID used for retrieving the predictions is result.modelResponse.taskId


To fetch the model, use the following request:

http://ochem.eu/modelservice/fetchModel.do?taskId=YOUR_TASK_ID

If the task is still running, the resulting JSON will look like:

{
    "modelResponse": {
        "taskId": "0",
        "metaserverTaskId": "0",
        "status": "pending" // Keep requesting at periodic intervals, while the status is "pending"
    }
}

When the task is ready, the JSON will look like:

{
    "modelResponse": {
        "taskId": "0",
        "predictions": {
            "moleculeID": "1002136505",
            "predictions": {
                "unit": "-log(mmol/L)",
                "predictedValueString": "2.7139999866485596", // Prediction value (round it as you find necessary)
                "value": "2.7139999866485596",
                "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"
    }
}

 

 

 

{
    "modelResponse": {
        "taskId": "0",
        "predictions": {
            "moleculeID": "4492",
            "predictions": {
                "unit": "-log(mmol/L)",
                "predictedValueString": "0.7695",
                "value": "0.7695",
                "dm": "0.2294",
                "property": "log(IGC50-1)",
                "accuracy": "0.4313671566856475",
                "realValue": "0.0"
            },
            "depictionID": "1000618460"
        },
        "metaserverTaskId": "0",
        "status": "success"
    }
}