Popular repositories Loading

1. abx_atlas abx_atlas Public

   A leakage-aware chemoinformatics atlas of antibacterial chemical space using ChEMBL, RDKit, and scaffold-split QSAR evaluation.

   Python

2. bgc_atlas bgc_atlas Public

   Mapping microbial biosynthetic gene cluster space to identify unexplored natural product diversity using machine learning.

   Python

3. catalyst_atlas catalyst_atlas Public

   A leakage-aware benchmark for identifying enzyme chemistry from catalytic microenvironments. Tests whether reaction-center representations recover catalytic function beyond sequence and fold simila…

   Python

4. metabo_atlas metabo_atlas Public

   An atlas of metabolite structural ambiguity: quantifying how MS and NMR modalities collapse chemical uncertainty across mammalian metabolomes.

   Python