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Data curation only

Structures standardization and normalization
Salts-solvents-mixtures- Metallo-organics
All 4 datasets
Excel Reader
convert smile string to molecular struture
Molecule Type Cast
Remove solvents
RDKit Salt Stripper
Normalize the molecules
RDKit Structure Normalizer
Substructure Matcher
canonical smiles
RDKit Canon SMILES
remove salts
RDKit Salt Stripper
Reference Row Filter
remove inorganic and metals
Substructure Matcher
Table Creator
RDKit Remove Hs
Table Creator
Node 3490
Valence Checker
Define solvents
Table Creator
remove incorrect molecules after normalization
RDKit From Molecule
String Manipulation
convert structure to RDKIT molecule
RDKit From Molecule
Table Creator

Nodes

Extensions

Links

Download

To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
Created by: dell
Created at: 2025-12-05
On NodePit since: 2026-01-09
Last update: 2026-01-10
Created with KNIME version: v5.8.0

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