ctfile 0.1.12

Parser for chemical table file (CTfile) a family of text-based chemical file formats (e.g. Molfile, SDfile) that describe molecules and chemical reactions.

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.