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SEAMM From SMILES plug-in

A SEAMM plug-in for creating structures from a SMILES string.

This plug-in accepts SMILES (Simplified Molecular-Input Line Entry System) string representing a structure, and creates the structure if the current system/conformation in SEAMM. It uses the implementation in Open Babel which has an extension for handling radicals.


  • 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 OAC-1547580 and CHE-2136142.

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