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rdkit_​conf_​gen_​chiral_​inversion

This workflow demonstrate that the RDKit conformer generation processproduce the inversion of a chiral center even if the option "Enforce thepreservation of input chirality" is enabled. Node 6Node 7Node 8add Hsgenerate inchi &inchikey from conformersremove explicit Hsconformers to SMILESparse molgenerate 200 conformerspreserving chiralityconformers to sdf MoleculeWidget (Labs) Variable toTable Row Molecule Type Cast RDKit Add Hs RDKit To InChI RDKit Remove Hs RDKit To Molecule RDKit From Molecule RDKit AddConformers RDKit To Molecule This workflow demonstrate that the RDKit conformer generation processproduce the inversion of a chiral center even if the option "Enforce thepreservation of input chirality" is enabled. Node 6Node 7Node 8add Hsgenerate inchi &inchikey from conformersremove explicit Hsconformers to SMILESparse molgenerate 200 conformerspreserving chiralityconformers to sdfMoleculeWidget (Labs) Variable toTable Row Molecule Type Cast RDKit Add Hs RDKit To InChI RDKit Remove Hs RDKit To Molecule RDKit From Molecule RDKit AddConformers RDKit To Molecule

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Created by: giovannicincilla
Created at: 2023-11-24
On NodePit since: 2023-11-25
Last update: 2024-11-21
Created with KNIME version: v4.7.4

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