cca_spectral_structural_embeddings

Jupyter notebook scripts for analysis of MSc Thesis about using Canonical Correlation Analysis in combination with spectral (MS spectra) and structural (molecular structures) embeddings of metabolites.

Name		Name	Last commit message	Last commit date
Latest commit History 7 Commits
1-create_spectral_and_structural_embeddings.ipynb		1-create_spectral_and_structural_embeddings.ipynb
2-perform_cca.ipynb		2-perform_cca.ipynb
2.1-analyse_cca_distances.ipynb		2.1-analyse_cca_distances.ipynb
2.2-analyse_cca_umap_pca_tsne.ipynb		2.2-analyse_cca_umap_pca_tsne.ipynb
3.1-perform_nearest_neighbour_search_all.ipynb		3.1-perform_nearest_neighbour_search_all.ipynb
3.2-perform_nearest_neighbour_search_query.ipynb		3.2-perform_nearest_neighbour_search_query.ipynb
3.3-compare_tanimoto_distributions.ipynb		3.3-compare_tanimoto_distributions.ipynb
README.md		README.md
requirements.txt		requirements.txt

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