chemical_formula
Project description
Chemical Formula
A package for handling a chemical formula: parsing text formulae, producing standard text formats, and other useful utilities.
Free software: Lesser GPL (LGPL)
Documentation: https://chemical-formula.readthedocs.io.
Features
Accepts with a SMILES string directly or from a variable.
The generated structure can optionally be optimized using one of several forcefields.
Acknowledgements
This package was created with Cookiecutter and the molssi-seamm/cookiecutter-seamm-plugin project template.
Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award ACI-1547580
History
0.1.0 (2017-12-07)
First release on PyPI.
Release history Release notifications | RSS feed
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