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.
Chemfiles is available as pre-compiled packages for the three main operating systems, both on PyPI and conda. You can install these pre-compiled packages using
# if you use pip pip install chemfiles # if you use conda conda install -c conda-forge chemfiles
In case there is no pre-compiled wheel for your platform available (currently 32
and 64-bit x86/Intel CPU on Linux and Windows are supported, as well as macOS
with Intel CPU); then the
pip installation will try to build the latest
release from source on your machine. In this case, you will need to have a C++
compiler installed, as well as CMake.
Build from sources – development version¶
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 # Install development dependencies pip install -r dev-requirements.txt # Install chemfiles pip install . # Optionally run the test suite tox
This section contains example of how to use
chemfiles, and the complete
interface reference for all the types and subroutines in chemfiles.
- Python interface reference
- Atom class
- Residue class
- Topology class
- UnitCell class
- Frame class
- Trajectory class
- Selection class