...
| 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
...
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. If results are not ready, try the same request in 20-30 seconds. Such calculations, however, can be performed with only a single molecule.