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1. SyntheMol SyntheMol Public

   Combinatorial antibiotic generation

   Python 78 18

2. admet_ai admet_ai Public

   Training and prediction scripts for Chemprop models trained on ADMET datasets

   HTML 75 21

3. chemprop/chemprop chemprop/chemprop Public

   Message Passing Neural Networks for Molecule Property Prediction

   Python 1.7k 567

4. typed-argument-parser typed-argument-parser Public

   Typed argument parser for Python

   Python 493 40

5. chemfunc chemfunc Public

   Useful functions for working with small molecules

   Python 36 5

6. IntroML IntroML Public

   A hands-on introduction to machine learning

   Python 29 15