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 Successors
- Canonical SMILES7 %
- Hydrogen Remover7 %
- GroupBy5 %
- Molecule Properties4 %
- R-Group Decomposer4 %
- Molecule Transformation (beta)4 %
Joiner4 %- InChi3 %
- Substructure Matcher3 %
- Benchmark End3 %
- MolConverter3 %
- Column Filter3 %
- SDF Writer3 %
- RDKit Canon SMILES3 %
- RDKit From Molecule3 %
- Aromatizer3 %
- Hydrogen Adder3 %
- Sorter2 %
- RDKit Molecule Substructure Filter2 %
- Dearomatizer1 %
- Reaction Builder1 %
- Concatenate1 %
- Column Resorter1 %
- RowID1 %
- Molecule Type Cast1 %
- Fingerprints1 %
- RDKit Fingerprint1 %
- RDKit Salt Stripper1 %
- Atom Replacer< 1 %
- Combinatorial Reaction Enumeration (beta)< 1 %
- Feature Remover< 1 %
- Indigo Fingerprint< 1 %
- Standardizer< 1 %
- Valence Checker< 1 %
- Chemical Search< 1 %
- CSV Writer< 1 %
Concatenate (Optional in)< 1 %Cell Splitter< 1 %- Constant Value Column< 1 %
- Duplicate Row Filter< 1 %
- Reference Row Splitter< 1 %
- Renderer to Image< 1 %
- Rule Engine< 1 %
- Rule-based Row Splitter< 1 %
- Hydrogen Manipulator< 1 %
- RDKit Aromatizer< 1 %
- RDKit Descriptor Calculation< 1 %
- RDKit R-Group Decomposition< 1 %
RDKit Structure Normalizer< 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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