|Contributors:||Yotam Y. Avital, Adam Jackson|
Chemlab is a library that can help the user with chemistry-relevant calculations using the flexibility and power of the python programming language. It aims to be well-designed and pythonic, taking inspiration from projects such as numpy and scipy.
Chemlab’s long term goal is to be:
Computational and theoretical chemistry is a huge field, and providing a program that encompasses all aspects of it is an impossible task. The spirit of chemlab is to provide a common ground from where you can build specific programs. For this reason it includes a fully programmable molecular viewer.
Chemlab includes a lot of utilities to programmatically download and generate geometries. The molecular viewer is very fast (it can easily animate ~100000 spheres) and the design is simple and flexible. For more information about the newest features check out the release notes in the What’s new document.
Chemlab is developer-friendly, it provides good documentation and has an easy structure to get in. Feel free to send me anything that you may do with chemlab, like supporting a new file format, a new graphic renderer, a nice example, even if you don’t think it’s perfect. Send an email to the mailing list or file an issue on the github page to discuss any idea that comes to your mind. Get involved!
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