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1. openbabel/openbabel openbabel/openbabel Public

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

   C++ 1.3k 455

2. gnina/gnina gnina/gnina Public

   A deep learning framework for molecular docking

   C++ 829 181

3. gnina/models gnina/models Public

   Trained caffe models

   Python 97 26

4. dkoes/md-scripts dkoes/md-scripts Public

   A collections of scripts for working molecular dynamics simulations

   Python 45 20

5. scripts scripts Public

   Python

6. notes notes Public