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 conda-forge 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
# Install development dependencies
pip install -r dev-requirements.txt
# Install chemfiles
pip install .
# Optionally run the test suite

User documentation

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