Andreas V. Copan, Kevin B. Moore III, Sarah N. Elliott, and Stephen J. Klippenstein
Autochem is a library of molecular toolkit packages, including automol, phydat, and transformations.
>>> conda install automol -c auto-mechphysical constants and data
Our pytest tests serve as an example for building filesystems
The Python package "transformations" is developed externally by Christoph Gohlke. A README is provided with this package. Further copyright information is provided in _transformations.py
- graph
- geom
- zmat
- inchi
- smiles
- reac
- rotor External
- openbabel
- rdkit