GitHub - sebcroft/Sorting-molecules: A hierachical clustering algorithm used to organise a data set of conjugated polymer repeating unit structures. The repository demonstrates the use of fingerprinting (ECFP), Tanimoto distance matrices, Butina clustering and generally working with molecules/RDKit.

Sorting_molecules_script.ipynb provides a walkthough of the task, briefly providing some background to the data and the objective of this workflow.

The data.xlsx file contains some conjugated polymer data. Only the smiles strings are used for this task (other columns can be ignored).

The remaing .py modules provide helper functions, which are used in Sorting_molecules_script.ipynb

Name		Name	Last commit message	Last commit date
Latest commit History 3 Commits
.ipynb_checkpoints		.ipynb_checkpoints
__pycache__		__pycache__
general_functions/__pycache__		general_functions/__pycache__
README.md		README.md
Sorting_molecules_script.ipynb		Sorting_molecules_script.ipynb
analysis_functions.py		analysis_functions.py
data.xlsx		data.xlsx
mol_functions.py		mol_functions.py
utils.py		utils.py

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