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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. [3] It serves as a chemical expert system , widely used in fields such as cheminformatics , molecular modelling , and computational chemistry .
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Blue Obelisk is an informal group of chemists who promote open data, open source, and open standards; it was initiated by Peter Murray-Rust and others in 2005. [1] [2] [3] Multiple open source cheminformatics projects associate themselves with the Blue Obelisk, among which, in alphabetical order, Avogadro, Bioclipse, cclib, Chemistry Development Kit, GaussSum, JChemPaint, JOELib, Kalzium ...
The Python Package Index, abbreviated as PyPI (/ ˌ p aɪ p i ˈ aɪ /) and also known as the Cheese Shop (a reference to the Monty Python's Flying Circus sketch "Cheese Shop"), [2]: 8 [3]: 742 is the official third-party software repository for Python. [4] It is analogous to the CPAN repository for Perl [5]: 36 and to the CRAN repository for R.
Besides the default PyPI repository, Pip supports custom repositories as well. [16] Such repositories can be located on an HTTP(s) URL or on a file system location. A custom repository can be specified using the -i or—index-url option, like so: pip install -i https://your-custom-repo/simple <package name> ; or with a filesystem: pip install ...
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Pytest is a Python testing framework that originated from the PyPy project. It can be used to write various types of software tests, including unit tests, integration tests, end-to-end tests, and functional tests.