Hi RDkit team, I am working on a chemically diverse dataset of smiles strings and I need to do some preprocessing to clean a bit the data before starting the modeling part. So I was looking for some tools or built-in functions in RDkit to make such preprocessing by removing, for instance, solvent (water) molecules and ions. I found the "SaltRemover" module that may solve my problem with removing ions from the database, but I could not find an equivalent module for the case of solvent molecules. Does anyone know a specific tool in RDkit (or any other python program) to make such preprocessing in the smile strings? If so, could you please provide just a simple example of how to do it? I will be really thankful for any help you may provide.
Max Pinheiro Jr --------------------------------------------- Université Aix-Marseille, France Institut de Chimie Radicalaire
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