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Chemical Formula

A package for handling a chemical formula: parsing text formulae, producing standard text formats, and other useful utilities.


  • 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


0.1.0 (2017-12-07)

  • First release on PyPI.

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