Get Started

Here is a typical procedure to complete a computation by using chiral-cli.

• Prepare the data

• Execute the computation

• Check the results

Prepare the Data

Download 10k entries from the dataset ChEMBL.

ds download --kind test_chembl

Execute the computation

Run OpenBabel substructure matching with input molecule 'c1cccc1N=O' on dataset 'test_chembl', and save the results locally.

cu job --operator ob_ss --dataset test_chembl --smiles c1ccccc1N=O -s

It will print out the id of the job just created. The job id will be used to retrieve the results of the computation.

Check the results

job show --id job_id

This will print out the result of the computing job with an id 'job_id'.

ds show --kind test_chembl --id chembl_id

This will printout the SMILES of the entry with id 'chembl_id'.