ctfile
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
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 ofCTfile
formatted files. - Add command-line interface.
- Add ability to convert between
V2000
andV3000
syntax. - Add proper package documentation.
License
This package is distributed under the BSD license.