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1. oddt/oddt oddt/oddt Public

   Open Drug Discovery Toolkit

   Python 418 119

2. rdkit/rdkit rdkit/rdkit Public

   The official sources for the RDKit library

   HTML 2.7k 881

3. openbabel/openbabel openbabel/openbabel Public

   Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

   C++ 1.1k 414

4. ajtulloch/sklearn-compiledtrees ajtulloch/sklearn-compiledtrees Public

   Compiled Decision Trees for scikit-learn

   Python 224 37

5. oddt/rfscorevs oddt/rfscorevs Public

   RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening

   Jupyter Notebook 48 11

6. oddt/rfscorevs_binary oddt/rfscorevs_binary Public

   RF-Score-VS binary

   Python 30 8