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PyGChem Documentation

Important note: PyGChem is not maintained anymore. Alternatively, for reading bpch files using the Python scientific stack you might have a look at xbpch, which is more up-to-date and uses xarray.

This is the PyGChem's notebook-based documentation, which includes interactive tutorials and examples.

The complete reference documentation will be available soon.

Topics

Downloading and running the tutorials and examples

It is possible to download and run the tutorials and examples presented here. It requires to install IPython. Note that if you installed PyGChem via conda, IPython should be already installed as a dependency.

To download the tutorials/examples using git:

git clone https://github.com/benbovy/PyGChem_examples.git

Then cd into the cloned repository and start the IPython notebook server (if you use conda, don't forget to first activate the virtual environment in which PyGChem and IPython are installed):

cd PyGChem_examples
ipython notebook

It should open a new tab in your default browser with the notebook dashboard (a recent browser - firefox, chrome... - is required).