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from-smiles-step-2021.8.4.1
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مشاهده بیشترتوضیحات
A SEAMM plug-in for creating structures from a SMILES string.
| ویژگی | مقدار |
|---|---|
| سیستم عامل | - |
| نام فایل | from-smiles-step-2021.8.4.1 |
| نام | from-smiles-step |
| نسخه کتابخانه | 2021.8.4.1 |
| نگهدارنده | [] |
| ایمیل نگهدارنده | [] |
| نویسنده | Paul Saxe |
| ایمیل نویسنده | psaxe@molssi.org |
| آدرس صفحه اصلی | https://github.com/molssi-seamm/from_smiles_step |
| آدرس اینترنتی | https://pypi.org/project/from-smiles-step/ |
| مجوز | BSD-3-Clause |
.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/from_smiles_step
:target: https://github.com/molssi-seamm/from_smiles_step/pulls
:alt: GitHub pull requests
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:target: https://github.com/molssi-seamm/from_smiles_step/actions
:alt: Build Status
.. image:: https://codecov.io/gh/molssi-seamm/from_smiles_step/branch/master/graph/badge.svg
:target: https://codecov.io/gh/molssi-seamm/from_smiles_step
:alt: Code Coverage
.. image:: https://img.shields.io/lgtm/grade/python/g/molssi-seamm/from_smiles_step.svg?logo=lgtm&logoWidth=18
:target: https://lgtm.com/projects/g/molssi-seamm/from_smiles_step/context:python
:alt: Code Quality
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:target: https://molssi-seamm.github.io/from_smiles_step/index.html
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:target: https://pyup.io/repos/github/molssi-seamm/from_smiles_step/
:alt: Updates for Dependencies
.. image:: https://img.shields.io/pypi/v/from_smiles_step.svg
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:alt: PyPi VERSION
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:alt: DOI
=========================
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
=======
History
=======
2021.2.10 (10 February 2021)
----------------------------
* Updated the README file to give a better description.
* Updated the short description in setup.py to work with the new installer.
* Added keywords for better searchability.
2020.2.4 (4 February 2021)
--------------------------
* Internal Changes
- Corrected an issue in CI.
2021.2.3 (3 February 2021)
--------------------------
* Internal Changes
- Upgraded to be compatible with the improved version of the
MolSystem classes for describing the molecular system.
2020.12.4 (4 December 2020)
---------------------------
* Internal Changes
- Moved the continuous integration (CI) to GitHub Actions from
TravisCI.
- Moved documentation from ReadTheDocs to GitHub Pages and
integrated with the rest of the SEAMM documentation.
2020.11.2 (2 November 2020)
---------------------------
* Moved to the new command-line argument handling.
2020.9.24.1 (24 September 2020)
-------------------------------
* Fixed small bug with the title of the system when generated from SMILES.
2020.9.24 (24 September 2020)
-----------------------------
* Updated to work with the new MolSystem classes describing the
molecular system.
0.9 (15 April 2020)
-------------------
* Internal changes for compatibility.
0.7.0 (17 December 2019)
------------------------
* Internal changes cleaning the code.
0.1.0 (20 January 2018)
-----------------------
* First release on PyPI.
نیازمندی
| مقدار | نام |
|---|---|
| - | seamm |
نحوه نصب
نصب پکیج whl from-smiles-step-2021.8.4.1:
pip install from-smiles-step-2021.8.4.1.whl
نصب پکیج tar.gz from-smiles-step-2021.8.4.1:
pip install from-smiles-step-2021.8.4.1.tar.gz