Using REST web services

General considerations

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

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

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

The API for these two simple steps is described below.

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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 2: Using task IDs

To post a task, run the following request:

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

Model id 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 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.

The resulting JSON will look like:

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:

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