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Applications - Openbabel

Open Babel: The Open Source Chemistry Toolbox

  • Run a similarity searching job using OpenBabel

    ob sim --dataset chembl30 --smiles c1ccccc1N=O --fingerprint ob_ecfp4_1024 --threshold 0.25

    Free version

    The free version running on a Mac Mini (M1 2020, 8 GB) takes 3 minutes 12 seconds to finish the job.

    Pro version

    The pro version running on a cluster comprised of 80 nodes (1 core, 2 GB) takes 5 seconds to finish the job.

  • Run a substructure searching job using OpenBabel

    ob ss --dataset chembl30 --smarts c1ccccc1N=O

    Free version

    The free version running on a Mac Mini (M1 2020, 8 GB) takes 2 minutes 22 seconds to finish the job.

    Pro version

    The pro version running on a cluster comprised of 80 nodes (1 core, 2 GB) takes 5 seconds to finish the job.