3d representation using tailored similarity

[jessielyons]

Hello,

Very sorry to bother you. I need a 3D representation created using chemplot. How I can do that? I created a umap using tailored similarity. Now I am being asked to create a 3D plot using the same.

cp_BACE = Plotter.from_smiles(data_BACE["smiles"], target=data_BACE["target"], target_type="R", sim_type="tailored")

If chemplot dosen't create 3D plot at the moment, can you guide me how I can get the output with 3 dimensions printed? Would I just print cp_BACE and it's elements? Thanks so much.

[dajtmullaj]

@jessielyons Sorry for the late reply.
We do not offer 3D visualizations. If you want to achieve your result you can install ChemPlot in development mode (link to specific User Manual section). From there you can modify the library code to achieve your result. Specifically you want to change this line:

self.umap_fit = umap.UMAP(n_neighbors=n_neighbors, min_dist=min_dist, random_state=random_state, n_components=2, **kwargs)

and use 3 n_components.
Bare in mind you will have to add a column to self.__df_2_components in the next lines and the code will break if you try different methods.