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1. aizynthfinder-project aizynthfinder-project Public

   Python

2. paper-qa-chemistry paper-qa-chemistry Public

   Extends the Paper QA package for use with the author's Zotero database papers in organic chemistry, drug discovery & development, cheminformatics and the applications of machine learning to these a…

   Python

3. machine-learning-in-drug-discovery machine-learning-in-drug-discovery Public

   Literature review into molecular representations, cheminformatics and machine learning in chemistry. Each section has accompanying JupyterLab notebooks exercises, as well as Python classes and util…

   Jupyter Notebook

4. gromacs-tutorials gromacs-tutorials Public

   Jupyter Notebook

5. lammps-tutorials lammps-tutorials Public

   Jupyter Notebook

6. Python-Programming-Exercises Python-Programming-Exercises Public

   Python