Skip to content
View quantaosun's full-sized avatar
  • China
  • 17:16 (UTC +08:00)

Highlights

  • Pro

Block or report quantaosun

Block user

Prevent this user from interacting with your repositories and sending you notifications. Learn more about blocking users.

You must be logged in to block users.

Please don't include any personal information such as legal names or email addresses. Maximum 100 characters, markdown supported. This note will be visible to only you.
Report abuse

Contact GitHub support about this user’s behavior. Learn more about reporting abuse.

Report abuse
quantaosun/README.md

Pinned Loading

  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 19 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