Python interface to chemfiles

This is the documentation for the Python interface to the chemfiles library. This interface uses Numpy, and is compatible with Python 2.7 and 3.4+, and Numpy 1.8 to 1.10.


Pre-built binaries

The easiest way to install this interface is to use the the [conda]( package manager. It is part of the Anaconda Python distribution, and can be installed separatly using the Miniconda distribution. The command to install the chemfiles Python module with conda is:

conda install -c chemfiles

Build from sources

You can also install this python module from sources if you have all the [dependencies]( of the C++ library installed on your computer.

git clone
git submodule update --init
pip install .

User documentation

This section contains example of how to use chemfiles, and the complete interface reference for all the types and subroutines in chemfiles.