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1. SyntheMol SyntheMol Public

   Combinatorial antibiotic generation

   Python 182 32

2. zou-group/virtual-lab zou-group/virtual-lab Public

   A virtual lab of LLM agents for science research

   Jupyter Notebook 409 102

3. admet_ai admet_ai Public

   Training and prediction scripts for Chemprop models trained on ADMET datasets

   HTML 199 51

4. chemprop/chemprop chemprop/chemprop Public

   Message Passing Neural Networks for Molecule Property Prediction

   Python 2.1k 667

5. typed-argument-parser typed-argument-parser Public

   Typed argument parser for Python

   Python 586 44

6. chemfunc chemfunc Public

   Useful functions for working with small molecules

   Python 53 6