├── .devcontainer ├── Dockerfile ├── devcontainer.json └── noop.txt ├── .github └── dependabot.yml ├── .gitignore ├── EC_class_ligands_search.ipynb ├── LICENSE ├── README.md ├── docking_preparation.ipynb ├── docking_single_ligand.ipynb ├── environment.yml ├── extras └── binding_site_investigation.ipynb ├── filled_notebooks ├── EC_class_ligands_search_pc.ipynb ├── docking_prepration.ipynb ├── docking_single_ligand.ipynb ├── images │ ├── 13U.png │ ├── 13U.svg │ ├── BRENDA_HMG-CoA_Reductase_search.png │ ├── BRENDA_Home_Page_search_for_HMG-CoA_Reductase.png │ ├── Moltimate_Interface.png │ ├── PDB_entry_0CB.png │ ├── SmallMoleculeFilesTable.png │ ├── Top_3_Trypsin_Ligands.png │ └── molssi_logo_header.png └── molecule_manipulation.ipynb ├── images ├── 13U.png ├── 13U.svg ├── BRENDA_HMG-CoA_Reductase_search.png ├── BRENDA_Home_Page_search_for_HMG-CoA_Reductase.png ├── Moltimate_Interface.png ├── PDB_entry_0CB.png ├── SmallMoleculeFilesTable.png ├── Top_3_Trypsin_Ligands.png └── molssi_logo_header.png ├── ligands_to_dock ├── 13U.sdf ├── 13U_modified_N.sdf └── 13U_modified_methyl.sdf └── molecule_manipulation.ipynb /.devcontainer/Dockerfile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/janash/iqb-2024/HEAD/.devcontainer/Dockerfile -------------------------------------------------------------------------------- /.devcontainer/devcontainer.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/janash/iqb-2024/HEAD/.devcontainer/devcontainer.json -------------------------------------------------------------------------------- /.devcontainer/noop.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/janash/iqb-2024/HEAD/.devcontainer/noop.txt -------------------------------------------------------------------------------- /.github/dependabot.yml: 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