Murat Cihan Sorkun

Hello @xoolCCG I just checked your notebook, there were several problems with it. - Wrong path for your data - Wrong parameter "target", you don't have any target only your...

Also ref documents are available here: https://chemplot.readthedocs.io/en/latest/ And the paper: https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cmtd.202200005

Hello @jessielyons , Yes, it is possible to compare the distances of molecules. Chemplot uses 3 different dimensionality reduction methods: t-SNE, UMAP, and PCA. The first two are non-linear clustering...

Hello @jessielyons, Tanimoto distance is calculated from high dimensions (e.g 1024 sized FP), therefore you cannot visualize high-dimensional distance in 2-dimension.