This node converts one of the incoming columns with chemical structures into the Kekule form. The new column is appended to the input table or replaces an old target column.
Supported types:
- Molecule: String, SDF, Smiles, CML, Mol, InChI
- Reaction: String, RXN, SMILES
The node is based on the Indigo cheminformatics toolkit.
Options
Popular Predecessors
- RDKit Canon SMILES8 %
- MoSS6 %
- Molecule Type Cast6 %
- Standardizer5 %
Column Rename5 %- Hierarchical Cluster Assigner (local)5 %
- Hydrogen Remover4 %
- MolConverter4 %
- Column Resorter4 %
- Aromatizer4 %
- Parallel Chunk Start4 %
- Joiner4 %
- Hydrogen Adder3 %
- Concatenate3 %
- SDF Reader2 %
- OpenBabel2 %
File Reader2 %- RowID2 %
- Reaction Splitter2 %
- Dearomatizer2 %
Row Splitter (deprecated)2 %Loop End2 %- Generate 2D Coordinates< 1 %
- Molecule Transformation (beta)< 1 %
- Automated Matched Pairs< 1 %
- Table Creator< 1 %
Joiner< 1 %- String Replacer< 1 %
- CDK to Molecule< 1 %
- RDKit Salt Stripper< 1 %
- Atom Replacer< 1 %
- Feature Remover< 1 %
- Speedy SMILES De-salt< 1 %
- Column Filter< 1 %
- Row Sampling< 1 %
- Sorter< 1 %
- Rule-based Row Filter< 1 %
- Rule-based Row Splitter< 1 %
- RDKit One Component Reaction< 1 %
- Benchmark Start< 1 %
- Major Microspecies< 1 %
Row Filter (deprecated)< 1 %- String Manipulation< 1 %
- Empty Table Switch< 1 %
- RDKit Add Hs< 1 %
Views
- This node has no views
Workflows
canSARchemKNIME Hub- canSARchem_RDKitKNIME Hub
- Chemical grouping workflow 1.0.0KNIME Hub
- MS-ready_2.5.8KNIME Hub
- MS-ready_2.5.8-knime_4.1KNIME Hub
- Show all 7 workflows
Links
- No links available
Developers
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