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.
- Accepts with a SMILES string directly or from a variable.
- The generated structure can optionally be optimized using one of several forcefields.
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