Skip to content

Latest commit

 

History

History
61 lines (44 loc) · 2.32 KB

README.rst

File metadata and controls

61 lines (44 loc) · 2.32 KB
GitHub pull requests Build Status Code Coverage Code Quality Documentation Status Updates for Dependencies PyPi VERSION

Chemical Formula

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

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