https://github.com/molssi-seamm/from_smiles_step

A SEAMM plug-in for creating structures from a SMILES string.
https://github.com/molssi-seamm/from_smiles_step

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: about 2 months ago
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A SEAMM plug-in for creating structures from a SMILES string.

• Host: GitHub
• URL: https://github.com/molssi-seamm/from_smiles_step
• Owner: molssi-seamm
• License: bsd-3-clause
• Created: 2018-01-21T00:19:05.000Z (almost 7 years ago)
• Default Branch: main
• Last Pushed: 2024-10-31T10:15:35.000Z (2 months ago)
• Last Synced: 2024-10-31T11:17:51.317Z (2 months ago)
• Topics: computational-chemistry, computational-materials-science, molssi, molssi-seamm
• Language: Python
• Homepage:
• Size: 5.25 MB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 1
• Metadata Files:
  • Readme: README.rst
  • Changelog: HISTORY.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE
  • Authors: AUTHORS.rst

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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_.

* Free software: BSD license

* Documentation: https://from-smiles-step.readthedocs.io.

.. _SMILES: https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system

.. _`Open Babel`: http://openbabel.org/wiki/Main_Page

.. _radicals: http://openbabel.org/wiki/Radicals_and_SMILES_extensions

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.

.. _Cookiecutter: https://github.com/audreyr/cookiecutter

.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin

Developed by the Molecular Sciences Software Institute (MolSSI_),

which receives funding from the `National Science Foundation`_ under

award OAC-1547580 and CHE-2136142.

.. _MolSSI: https://www.molssi.org

.. _`National Science Foundation`: https://www.nsf.gov