Macs in Chemistry

Insanely Great Science

Jupyter notebook to look at molecular similarity

 

I was recently asked for a tool to compare the similarity of a list of molecules with every other molecule in the list. I suspect there may be commercial tools to do this but for small numbers of compounds it is easy to visualise in a Jupyter notebook using RDKit.

Read more here, MolecularSimilarityNotebook

molsim


blog comments powered by Disqus