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
mkdir build
cd build
cmake <CMAKE_OPTIONS> ..
make install

The cmake options are the same one as the c++ library, you can find them here. Additionally, there are some options to configure the Python interface:

Option Default value Effect/Informations
-DCHFL_PY_INTERNAL_CHEMFILES=ON|OFF OFF Force usage of the internal chemfiles instead of the system one.