...
Way 1: "Request until done"
To post predict a prediction task for a molecule, run the following request (as example):
https://ochem.eu/modelservice/getPrediction.do?modelId=YOUR_MODEL_ID1&mol=YOUR_MOLECULE
where model ID the public model identifier.For example, you can run
c1ccccc1
It will predict mutagenicity of benzene (c1ccccc1 is MOLECULE) using the AMES model https://ochem.eu/model/1 (1 is MODEL_ID)
In general your request should have form https://ochem.eu/modelservice/getPrediction.do?modelId=1MODEL_ID&mol=c1ccccc1 the following request
to predict mutagenicity using AMES model https://ochem.eu/model/1The molecule MOLECULE where MODEL_ID is the public model identifier and MOLECULE is the analyzed molecule.
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.
...