Re: [Rdkit-discuss] Similarity maps using machine learning

I know that Michal has done some work with this as part of the beta for the new ChEMBL interface. @Michal: do you have a bit of time to explain what you did in order to get images that you could serve via the web? On Tue, Dec 12, 2017 at 1:50 PM, Bruno Neves wrote: >

[Rdkit-discuss] Similarity maps using machine learning

Dear colleagues I want to develop mechanistically interpretable machine learning models (i.e., using similarity maps) and implement them in web services. I've already managed to generate a map from a smiles. However, I can not generate maps for multiple molecules in a data set (CSV ou SDF). I’m