Commit 4f57185
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NO_JIRA Created file structure based on licence. Updated some scripts for PEP8 compliance. Changed any http links to https. Improved comments and docstrings for clarity.
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- api_paper_2024
- example_2
- example_4
- example_5
- notebooks
- API_Training_Exercises
- Discovery
- 00_Background
- 01_CSD_Search
- 02_Protein_Ligand
- 03_Molecular_geometries
- 04_Conformer_generation
- 05_Molecular_interactions
- 06_Interaction_maps
- 07_Cavities
- 08_Docking
- 09_Covalent_Docking
- 10_Editing_molecules
- 11_Working_With_Proteins
- 12_Ensemble_docking
- ccdc_notebook_utilities
- scripts
- assorted_utilities/concat_mol2
- core
- conformer_demo
- conformer_filter_density
- create_castep_input
- assets
- create_gaussian_input
- filter_poses
- hydrogen_bond_propensity
- assets
- mof_solvent_removal_2017_chem_mater_publication
- refcodes_with_properties
- show_semiconductor_properties
- voids_search
- create_gaussian_input
- discovery
- find_binding_conformation
- gold_multi
- target
- materials
- multi_component_hydrogen_bond_propensity
- packing_similarity_dendrogram
- assets
- multi_component_hydrogen_bond_propensity
- new_script_readme_template
- particle_rugosity
- particle
- november_2023_morphology_webinar
- particle_rugosity
- surface_charge
- assets
- show_semiconductor_properties
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