General considerations
You can run predictions on OCHEM using simple REST-like web services.
Way 1: "Request until done"
To post a prediction task for a molecule, run the following request:
https://ochem.eu/modelservice/getPrediction.do?modelId=YOUR_MODEL_ID&mol=YOUR_MOLECULE
where odel 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).
For example, you can run
https://ochem.eu/modelservice/getPrediction.do?modelId=1&mol=c1ccccc1 the following request
to predict mutagenicity using AMES model https://ochem.eu/model/1
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:
The above response means that this molecule is new and it is being calculated at the moment.
Please, repeat the request at the periodic intervals (every 5-10 seconds) until the prediction result is returned in the following format:
Way 2: Using task IDs
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.
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:
Way 3: Using single SMILES
Another and a simpler way to get prediction is to use
https://ochem.eu/modelservice/getPrediction.do?modelId=YOUR_MODEL_ID&mol=YOUR_MOLECULE
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.