https://github.com/mcs07/pubchempy
Python wrapper for the PubChem PUG REST API.
https://github.com/mcs07/pubchempy
cheminformatics chemistry pubchem python
Last synced: 5 months ago
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Python wrapper for the PubChem PUG REST API.
- Host: GitHub
- URL: https://github.com/mcs07/pubchempy
- Owner: mcs07
- License: mit
- Created: 2013-01-06T02:35:45.000Z (over 12 years ago)
- Default Branch: master
- Last Pushed: 2025-04-29T18:27:17.000Z (5 months ago)
- Last Synced: 2025-05-15T20:04:16.725Z (5 months ago)
- Topics: cheminformatics, chemistry, pubchem, python
- Language: Python
- Homepage: http://pubchempy.readthedocs.io
- Size: 255 KB
- Stars: 431
- Watchers: 18
- Forks: 115
- Open Issues: 48
-
Metadata Files:
- Readme: README.rst
- Changelog: CHANGELOG.md
- License: LICENSE
Awesome Lists containing this project
README
PubChemPy
=========
.. image:: http://img.shields.io/pypi/v/PubChemPy.svg?style=flat
:target: https://pypi.python.org/pypi/PubChemPy
.. image:: http://img.shields.io/pypi/l/PubChemPy.svg?style=flat
:target: https://github.com/mcs07/PubChemPy/blob/master/LICENSE
.. image:: http://img.shields.io/travis/mcs07/PubChemPy/master.svg?style=flat
:target: https://travis-ci.org/mcs07/PubChemPy
.. image:: http://img.shields.io/coveralls/mcs07/PubChemPy/master.svg?style=flat
:target: https://coveralls.io/r/mcs07/PubChemPy?branch=master
PubChemPy provides a way to interact with PubChem in Python. It allows chemical searches by name, substructure and
similarity, chemical standardization, conversion between chemical file formats, depiction and retrieval of chemical
properties.
.. code:: python
>>> from pubchempy import get_compounds, Compound
>>> comp = Compound.from_cid(1423)
>>> print(comp.isomeric_smiles)
CCCCCCCNC1CCCC1CCCCCCC(=O)O
>>> comps = get_compounds('Aspirin', 'name')
>>> print(comps[0].xlogp)
1.2
Installation
------------
Install PubChemPy using:
::
pip install pubchempy
Alternatively, try one of the other `installation options`_.
Documentation
-------------
Full documentation is available at http://pubchempy.readthedocs.io.
Contribute
----------
- Feature ideas and bug reports are welcome on the `Issue Tracker`_.
- Fork the `source code`_ on GitHub, make changes and file a pull request.
License
-------
PubChemPy is licensed under the `MIT license`_.
.. _`installation options`: http://pubchempy.readthedocs.io/en/latest/guide/install.html
.. _`source code`: https://github.com/mcs07/PubChemPy
.. _`Issue Tracker`: https://github.com/mcs07/PubChemPy/issues
.. _`MIT license`: https://github.com/mcs07/PubChemPy/blob/master/LICENSE