Description:

ctfile 0.1.12

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
python3 -m pip install ctfile


Install on Windows
py -3 -m pip install ctfile



Quickstart
>>> 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.

License

For personal and professional use. You cannot resell or redistribute these repositories in their original state.

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