Popular repositories Loading

1. CDPKit CDPKit Public

   The Chemical Data Processing Toolkit

   C++ 122 18

2. apo2ph4 apo2ph4 Public

   A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening

   Python 33 3

3. GRADE GRADE Public

   This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X-GRADE) and the scripts necessary to reproduce the results o…

   Jupyter Notebook 13

4. aweSOM aweSOM Public

   A GNN model for the prediction of SoMs in small organic molecules.

   Python 10 4

5. AutoSOM AutoSOM Public

   Automatically annotates the Sites of Metabolism (SoMs) of substrate-metabolite pairs.

   Python 9

6. FAME.AL FAME.AL Public

   Active learning for sites of metabolism prediction

   Jupyter Notebook 7 5