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Open Babel is a free chemical informatics software designed to facilitate the conversion of Chemical file formats and manage molecular data. It serves as a chemical expert system, widely used in fields such as cheminformatics, molecular modelling, and computational chemistry. Open Babel provides both a comprehensive library and command-line utilities, making it a versatile tool for researchers, developers, and professionals.
The project's stated goal is:
"Open Babel is a community-driven scientific project assisting both users and developers as a cross-platform program and library designed to support molecular modeling, chemistry, and many related areas, including interconversion of file formats and data."
History
Open Babel and JOELib were derived from the OELibcheminformatics library. In turn, OELib was based on ideas in the original chemistry program Babel and an unreleased object-oriented programming library called OBabel.
In cheminformatics, Open Babel facilitates the management of molecular data through substructure searching and molecular fingerprint calculations. These functionalities enable similarity analysis, dataset clustering, and efficient organization of chemical libraries, making it suitable for large-scale workflows.
In drug discovery, Open Babel supports tasks such as preparing chemical libraries for high-throughput virtual screening and standardizing molecular formats for structure-based drug design. The software's ability to generate 3D molecular coordinates and calculate molecular descriptors is particularly valuable in predicting properties such as solubility, reactivity, and toxicity.
/ 8 May 2020; 4 years ago (8 May 2020)