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janash / iqb-2024

Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking
BSD 3-Clause "New" or "Revised" License
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Python Scripting for Molecular Docking

PDB Crash Course 2024

Authors: Jessica A. Nash and Paul A. Craig

Four notebooks and an environment have been set up for the IQB 2024 workshop, Python Scripting for Molecular Docking to be held on Thursday, July 18., 2024.

Notebooks

  1. Enzyme Commission Class with Ligands (EC_ligand_search.ipynb)
  2. Modifying Ligands with RDKit(molecule_manipulation.ipynb)
  3. Docking Preparation (docking_preparation.ipynb)
  4. Docking with AutoDock Vina (docking_single_ligand.ipynb)