Re: [Rdkit-discuss] Removing solvent and ions from dataset

Hi Max, Third alternative: https://github.com/chembl/ChEMBL_Structure_Pipeline parent_molblock, _ = standardizer.get_parent_molblock(o_molblock) This will strip the molecule. Nicolas > On 8 Jun 2020, at 08:19, Pierre-Marie Allard >

Re: [Rdkit-discuss] Removing solvent and ions from dataset

Hi Max, You can also use MolVS https://molvs.readthedocs.io/en/latest/ This should suit most of your needs, PM _ Pierre-Marie Allard Research Assistant - Natural Products Chemistry ISPSO - UniGe - Geneva

Re: [Rdkit-discuss] Removing solvent and ions from dataset

On 06/06/2020 17:33, Max Pinheiro Jr wrote: 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

[Rdkit-discuss] Removing solvent and ions from dataset

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