Icon

RDKit_​renderer_​problem

sketch anSDF molecule witha double cis/trans bondmolecule to dataRDKit SDF representation: CORRECTRDKit RDKit-object representation: CORRECTRDKit to SMILES:1. CORRECT SMILES string but2. WRONG RDKit representation for SMILES(cis/trans represented as trans)WRONG RDKit representation for SMILES(cis/trans represented as trans)CORRECT Marvin representation for SMILES(cis/trans represented as cis/trans) Molecule Widget Variable toTable Row Molecule Type Cast RDKit From Molecule RDKit Canon SMILES Renderer to Image Renderer to Image sketch anSDF molecule witha double cis/trans bondmolecule to dataRDKit SDF representation: CORRECTRDKit RDKit-object representation: CORRECTRDKit to SMILES:1. CORRECT SMILES string but2. WRONG RDKit representation for SMILES(cis/trans represented as trans)WRONG RDKit representation for SMILES(cis/trans represented as trans)CORRECT Marvin representation for SMILES(cis/trans represented as cis/trans)Molecule Widget Variable toTable Row Molecule Type Cast RDKit From Molecule RDKit Canon SMILES Renderer to Image Renderer to Image

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: giovannicincilla
Created at: 2022-11-29
On NodePit since: 2022-11-30
Last update: 2024-11-21
Created with KNIME version: v4.6.1

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!