An Open-Source Tool for High-Performance Data Processing and Visualization written in Rust
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 0.25Free 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=OFree 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.