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1. Pymol_Script Pymol_Script Public

   A python script for PyMol to make protein-ligand interaction images.

   Python 8 2

2. labodock_binder labodock_binder Public

   Open-sourced docking for small molecule to protein target. It prioritizes enhanced user-friendliness and accessibility.

   Jupyter Notebook 4 3

3. Dock-MD-BPMD Dock-MD-BPMD Public

   Open-sourced. A cloud-based workflow to evaluate the confidence of a given docked pose with binding pose metadynamics

   Jupyter Notebook 1 1

4. Dock-MD-FEP Dock-MD-FEP Public

   Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.

   Jupyter Notebook 49 9

5. FEP-Minus FEP-Minus Public

   Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus identical calculation but for FREE (Only for Academic community…

   Jupyter Notebook 20 1

6. Smiles_to_Structure Smiles_to_Structure Public

   This script reads a list of SMILES (Simplified Molecular Input Line Entry System) strings from a file, converts them into chemical structures using RDKit, and displays the structures as images dire…

   Jupyter Notebook