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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
Model 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.
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