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rdkit_​conf_​gen_​chiral_​inversion_​solution

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. Adding explicits Hs after the conformers generation step seems to cause the problem. Adding explicits Hs BEFORE the conformers generation step seems to NOT cause the problem. Node 6Node 7Node 8add Hsgenerate inchi &inchikey from conformersparse molgenerate 200 conformerspreserving chiralityconformers to sdfadd Hsconformers to sdfgenerate 1000 conformerspreserving chiralitygenerate inchi &inchikey from conformerscount differentinchiscount differentinchis MoleculeWidget (Labs) Variable toTable Row Molecule Type Cast RDKit Add Hs RDKit To InChI RDKit From Molecule RDKit AddConformers RDKit To Molecule RDKit Add Hs RDKit To Molecule RDKit AddConformers RDKit To InChI GroupBy GroupBy 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. Adding explicits Hs after the conformers generation step seems to cause the problem. Adding explicits Hs BEFORE the conformers generation step seems to NOT cause the problem. Node 6Node 7Node 8add Hsgenerate inchi &inchikey from conformersparse molgenerate 200 conformerspreserving chiralityconformers to sdfadd Hsconformers to sdfgenerate 1000 conformerspreserving chiralitygenerate inchi &inchikey from conformerscount differentinchiscount differentinchisMoleculeWidget (Labs) Variable toTable Row Molecule Type Cast RDKit Add Hs RDKit To InChI RDKit From Molecule RDKit AddConformers RDKit To Molecule RDKit Add Hs RDKit To Molecule RDKit AddConformers RDKit To InChI GroupBy GroupBy

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Created by: giovannicincilla
Created at: 2023-11-24
On NodePit since: 2023-12-01
Last update: 2024-05-02
Created with KNIME version: v4.7.4

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