[Rdkit-discuss] Removing solvent and ions from dataset

[Max P. Jr <ma...@gm...>]

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
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Université Aix-Marseille, France
Institut de Chimie Radicalaire