rdkit总结与记录

read_write_visualize.ipynb

3D_conformers_generation.ipynb

substructure_search_and_highlight.ipynb

substructure_that_meet_criteria.ipynb

SMARTS_cheatsheet.md

substructure_delete_replace_split.ipynb

Morgan_Fingerprints_generate_visualize.ipynb

MCS.ipynb

FP_similarity_and_application.ipynb

descriptor_calculate_visualize.ipynb

features_pharmacophores_2D_FP.ipynb

fragments_FP_and_analysis.ipynb

scaffold_and_side_chain_decomposition.ipynb

chemical_reaction.ipynb

protect_atoms_in_reaction.ipynb

recap_brics_decompose_build.ipynb

atom_bond_ring_and_pharmacophore_search.ipynb

modifying_molecules.ipynb

postgresql_by_psycopg2.ipynb

postgresql_substructure_search.ipynb

postgresql_similarity_search.ipynb

rdMolDraw2D_for_png_svg.ipynb