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quantaosun/README.md

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  1. Pymol_Script Pymol_Script Public

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

    Python 6 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 3 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

  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 46 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 17 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