├── .gitignore ├── 3D_conformers_generation.ipynb ├── FP_similarity_and_application.ipynb ├── MCS.ipynb ├── Morgan_Fingerprints_generate_visualize.ipynb ├── README.md ├── SMARTS_cheatsheet.md ├── atom_bond_ring_and_pharmacophore_search.ipynb ├── chemical_reaction.ipynb ├── data ├── batch.sdf ├── batch.sdf.gz ├── batch.smi ├── batch_smiles.smi ├── bit_in_pharmacophore_fp.jpg ├── multi_highlighted.png ├── output.mol ├── output.mol2 ├── output.pkl ├── output.png ├── rdMolDraw2D_1.png ├── rdMolDraw2D_2.svg ├── rdMolDraw2D_3.png ├── sigle_highlighted.png └── smiles_df.csv ├── descriptor_calculate_visualize.ipynb ├── features_pharmacophores_2D_FP.ipynb ├── fragments_FP_and_analysis.ipynb ├── modifying_molecules.ipynb ├── postgresql_by_psycopg2.ipynb ├── postgresql_similarity_search.ipynb ├── postgresql_substructure_search.ipynb ├── protect_atoms_in_reaction.ipynb ├── rdMolDraw2D_for_png_svg.ipynb ├── read_write_visualize.ipynb ├── recap_brics_decompose_build.ipynb ├── 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