• License: MIT
• Home: https://github.com/SEDenmarkLab/molli
• Development: https://github.com/SEDenmarkLab/molli
• Documentation: https://molli.readthedocs.io/en/latest/
• 90 total downloads
• Last upload: 5 months and 12 days ago

Description

Molli is a toolbox that allows storage and fast manipulations of full molecule and conformer ensembles. This project takes advantage of numpy mathematics in its core, as well as binary information storage. Molli offers a convenient interface to familiar chemical concepts such as Atom, Molecule, ConformerEnsemble, etc. See README.md for more details.