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Friday, 4 January 2019

RDKit, C++ and Jupyter Notebook


https://codinginfinite.com/wp-content/uploads/2018/12/12471-1532336916.jpg


Fancy playing with RDKit C++ API without needing to set up a C++ project and compile it? But wait... isn't C++ a compiled programming language? How this can be even possible?

Thanks to Cling (CERN's C++ interpreter) and xeus-cling jupyter kernel is possible to use C++ as an intepreted language inside a jupyter notebook!

We prepared a simple notebook showing few examples of RDKit functionalities and a docker image in case you want to run it.

With the single requirement of docker being installed in your computer you'll be able to easily run the examples following the three steps below:



Eloy.



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