Open Babel
Computing Applications (HPC) GPL-2.0 (Free)
About
A chemical toolbox designed to speak the many languages of chemical data. It converts between file formats (SMILES, PDB, Mol2, CML) and provides a library for cheminformatics, substructure searching, and chemical property calculation.
Key Features
- Formats: 110+ chemical file formats
- Conversion: SMILES, InChI, PDB, SDF, MOL2
- Fingerprints: FP2, FP3, FP4, MACCS
- Properties: MW, logP, TPSA, rotatable bonds
Citation
O’Boyle, N.M. et al. Open Babel: An open chemical toolbox. J. Cheminform. 3, 33 (2011). DOI:10.1186/1758-2946-3-33
Frequently Asked Questions
What is Open Babel?
Open Babel is a computing applications (hpc) application available in the Paramus App Store. A chemical toolbox designed to speak the many languages of chemical data. It converts between file formats (SMILES, PDB, Mol2, CML) and provides a library for cheminformatics, substructure searching, and chemical property calculation.
Is Open Babel free to use?
Yes. Open Babel is distributed under the GPL-2.0 (Free) license and is available at no cost through the Paramus App Store.
How do I install Open Babel?
Open Babel is installed through Paramus Chemistry OS, an on-premise Windows platform for computational chemistry. Open the Paramus App Store in your local installation and select Open Babel for one-click deployment.
What are the key features of Open Babel?
Key features of Open Babel include: Formats: 110+ chemical file formats; Conversion: SMILES, InChI, PDB, SDF, MOL2; Fingerprints: FP2, FP3, FP4, MACCS; Properties: MW, logP, TPSA, rotatable bonds.
What type of application is Open Babel?
Open Babel belongs to the “Computing Applications (HPC)” category in the Paramus App Store. It runs on Paramus Chemistry OS and can also be accessed through Paramus Cloud for supported workflows.
What platform does Open Babel run on?
Open Babel runs on Paramus Chemistry OS, a Windows-based on-premise platform that provides local compute power for demanding simulations. It requires a Paramus OS installation with appropriate hardware resources.
Can Open Babel be automated or integrated with AI workflows?
Yes. Open Babel is available as part of the Paramus ecosystem which supports MCP (Model Context Protocol) tools for AI-driven automation. This enables integration with large language models and automated research pipelines.
How should I cite Open Babel in publications?
The recommended citation for Open Babel is: O’Boyle, N.M. et al. Open Babel: An open chemical toolbox. J. Cheminform. 3, 33 (2011). DOI:10.1186/1758-2946-3-33