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1. ABFE_workflow ABFE_workflow Public

   This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.

   Python 66 20

2. OxCompBio OxCompBio Public

   Materials for the oxford computational biochemistry course including python

   Jupyter Notebook 57 19

3. WaterDock-2.0 WaterDock-2.0 Public

   WaterDock-2.0 implementation with Akshay Sridhar

   Python 22 9

4. WaterDock_pymol WaterDock_pymol Public

   pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)

   Python 11 7

5. aescore aescore Public

   Forked from RMeli/aescore

   Learning Protein-Ligand Properties with Atomic Environment Vectors

   Python 10 8

6. Macroconf Macroconf Public

   Forked from D-Cru/Macroconf

   MacroConf Dataset & Workflows to Assess Cyclic Peptide Solution Structures

   Jupyter Notebook 7 1