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.
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
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 https://github.com/chemfiles/chemfiles.py
cd chemfiles.py
git submodule update --init
mkdir build
cd build
cmake <CMAKE_OPTIONS> ..
make
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_BUILD_DOCUMENTATION=ON|OFF |
OFF |
Build the python docs. |
-DCHFL_PY_INTERNAL_CHEMFILES=ON|OFF |
OFF |
Force usage of the internal chemfiles instead of the system one. |
This section contains example of how to use chemfiles, and the complete
interface reference for all the types and subroutines in chemfiles.