ctfile

.. image:: https://img.shields.io/pypi/l/ctfile.svg :target: https://choosealicense.com/licenses/bsd-3-clause-clear/ :alt: License information

.. image:: https://img.shields.io/pypi/v/ctfile.svg :target: https://pypi.org/project/ctfile :alt: Current library version

.. image:: https://img.shields.io/pypi/pyversions/ctfile.svg :target: https://pypi.org/project/ctfile :alt: Supported Python versions

The ctfile package is a Python library that facilitates reading and writing of CTfile formats.

CTfile stands for Chemical Table file_ which is a family of text-based chemical file formats and is used to describe chemical molecules and reactions.

The ctfile package provides ability to parse various chemical table file formats (CTfile formats), currently molfile and SDfile.

Links

   * ctfile @ GitHub_
   * ctfile @ PyPI_


Installation

The ctfile package runs under Python 2.7 and Python 3.4+. Use pip_ to install.

Install on Linux, Mac OS X

.. code:: bash

python3 -m pip install ctfile

Install on Windows

.. code:: bash

py -3 -m pip install ctfile

Quickstart

.. code:: python

   >>> import ctfile
   >>>
   >>> with open('path/to/ctfile', 'r') as infile:
   >>>     ctf = ctfile.load(infile)
   >>>

TODO
~~~~

* Add support for version ``V3000`` reading  of ``CTfile`` formatted files.
* Add command-line interface.
* Add ability to convert between ``V2000`` and ``V3000`` syntax.
* Add proper package documentation.


License
~~~~~~~

This package is distributed under the BSD_ `license`.



.. _Chemical Table file: https://en.wikipedia.org/wiki/Chemical_table_file
.. _pip: https://pip.pypa.io
.. _PyPI: https://pypi.org/project/ctfile
.. _GitHub: https://github.com/MoseleyBioinformaticsLab/ctfile
.. _BSD: https://choosealicense.com/licenses/bsd-3-clause-clear/