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1. PyAutoFEP PyAutoFEP Public

   Forked from luancarvalhomartins/PyAutoFEP

   PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

   Python

2. REINVENT4 REINVENT4 Public

   Forked from MolecularAI/REINVENT4

   AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

   Python

3. wedap wedap Public

   Forked from darianyang/wedap

   Weighted Ensemble Data Analysis and Plotting

   Python

4. westpa westpa Public

   Forked from westpa/westpa

   WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis

   Python

5. caviar caviar Public

   Forked from jr-marchand/caviar

   // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition

   Python

6. DiffDock DiffDock Public

   Forked from gcorso/DiffDock

   Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

   Python