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:
- 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
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:
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: