Tools and Resources

This is not an exhausitve list, but will try to capture any tools, libraries or databases that are mentioned during meetings.


Jupyter Notebook (formerly IPython notebook) – Open source shareable notebooks with interactive data and scientific computing.

PyCharm – Cross-platform Python IDE (Community and Pro editions).

Anaconda Python – A great “batteries-included” distribution of Python, and includes conda, a command-line Python package manager.


RDKit – Open source Python/C++ cheminformatics library

Scikit-learn – Open source python tools for machine learning and data analysis


Cambridge Structural Database – 800,000+ molecular crystal structures. Online access at University of Oxford has site-licence for tools including Python API, Mogul, Gold, Hermes. Distributed to contributing departments – contact [email protected] for download details.