Popular repositories Loading

1. ABFE_workflow ABFE_workflow Public

   Forked from bigginlab/ABFE_workflow

   Python

2. Uni-GBSA Uni-GBSA Public

   Forked from dptech-corp/Uni-GBSA

   An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.

   Python

3. deepfrag deepfrag Public

   Forked from durrantlab/deepfrag

   DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such that the resulting extension is also highly complementary to th…

   Python

4. virtual_libraries virtual_libraries Public

   Forked from ETHmodlab/virtual_libraries

   Supporting code for the paper «Generative molecular design in low data regimes»

   Python

5. ResGen ResGen Public

   Forked from HaotianZhangAI4Science/ResGen

   3D_Molecular_Generation

   Python

6. 3D-MCTS 3D-MCTS Public

   Forked from Brian-hongyan/3D-MCTS

   3D-MCTS: A general structure-based molecule generation method with MCTS.

   Python