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

A SEAMM plug-in to read and write common formats in computational chemistry
https://github.com/molssi-seamm/read_structure_step

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

Last synced: about 1 month ago
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A SEAMM plug-in to read and write common formats in computational chemistry

• Host: GitHub
• URL: https://github.com/molssi-seamm/read_structure_step
• Owner: molssi-seamm
• License: bsd-3-clause
• Created: 2019-10-20T16:59:05.000Z (about 5 years ago)
• Default Branch: main
• Last Pushed: 2024-11-03T23:01:30.000Z (about 2 months ago)
• Last Synced: 2024-11-03T23:16:51.309Z (about 2 months ago)
• Topics: computational-chemistry, computational-materials-science, molssi, molssi-seamm
• Language: Python
• Homepage:
• Size: 7.16 MB
• Stars: 0
• Watchers: 4
• Forks: 2
• Open Issues: 2
• Metadata Files:
  • Readme: README.rst
  • Changelog: HISTORY.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE

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README

        
============================

SEAMM Read Structure Plug-in

============================

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A SEAMM plug-in to read common formats in computational chemistry

The current version uses Open Babel as an engine to parse various

formats such as PDB, Mol2 or XYZ and transform them into the SEAMM

structure format for further use in SEAMM flowcharts.

* Free software: BSD license

* Documentation: https://molssi-seamm.github.io/read_structure_step/index.html

* Code: https://github.com/molssi-seamm/read_structure_step

Features

--------

- Emphasis in ease-of-use and simplicity. The public interface

  consists of a single function.

- Automatic file type recognition.

- OpenBabel as an engine to parse formats, but other engines can be

  easily implemented.

- Easily extensible to new formats.

- Current support for PDB, Mol2 and XYZ files.

Example

+++++++

.. code:: python

 import read_structure_step

 seamm_structure = read_structure_step.read("spc.xyz")

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 ACI-1547580

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

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