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1. mol_ga mol_ga Public

   Simple, lightweight package for genetic algorithms on molecules

   Python 44 3

2. microsoft/syntheseus microsoft/syntheseus Public

   Package for Retrosynthetic Planning

   Python 114 15

3. dockstring/dockstring dockstring/dockstring Public

   A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.

   Python 156 30

4. tanimoto-random-features-neurips23 tanimoto-random-features-neurips23 Public

   Official code to accompany the NeurIPS 2023 paper "Tanimoto Random Features for Scalable Molecular Machine Learning"

   Python

5. book-summaries book-summaries Public

   Summaries of books I have read

   2 1

6. linux-setup linux-setup Public

   Shell scripts to set up a new Linux computer the way I like it.

   Shell