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.
Free software: BSD license
Documentation: https://from-smiles-step.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 OAC-1547580 and CHE-2136142.
Development Lead
Paul Saxe <psaxe@molssi.org>
Contributors
None yet. Why not be the first?