Create new columns holding molecular properties, computed for each structure. The computations are based on the Indigo toolkit and include number of heavy atoms, molecular weight, number of aromatic atoms, and others.
Supported types:
- Molecule: String, SDF, Smiles, CML, Mol, InChI
The node is based on the Indigo cheminformatics toolkit.
Options
Popular Predecessors
Joiner6 %- Molecule to CDK3 %
Row Filter (deprecated)3 %- RDKit Molecule Extractor3 %
File Reader3 %- Molecular Properties3 %
- Table Row to Variable3 %
- MolConverter2 %
- Missing Value2 %
- Molecule Type Cast2 %
- RDKit From Molecule2 %
- RDKit To Molecule2 %
- XLogP2 %
- OpenBabel2 %
- RDKit Descriptor Calculation2 %
- Concatenate2 %
- Column Resorter2 %
- Column Filter2 %
- SDF Reader2 %
- GroupBy2 %
- Mol2 Reader2 %
- Dearomatizer2 %
- Standardizer1 %
- Substructure Matcher1 %
Row Splitter (deprecated)1 %- Rule-based Row Splitter1 %
- Molecule Properties1 %
- Murcko Scaffold1 %
- Column Aggregator1 %
- Joiner1 %
- Valence Checker1 %
Column Rename1 %- End IF1 %
- Hydrogen Remover1 %
- MoSS1 %
- RDKit Fingerprint1 %
- Excel Reader1 %
- MarvinSketch< 1 %
- Renderer to Image< 1 %
- RDKit Substructure Filter< 1 %
- InChi< 1 %
- Organic Splitter< 1 %
- Reaction Splitter< 1 %
- Chunk Loop Start< 1 %
Cell Splitter< 1 %- RowID< 1 %
- Sorter< 1 %
- Color Manager< 1 %
- Atom Replacer< 1 %
- Table Creator< 1 %
- R-Group Decomposer< 1 %
- Speedy SMILES Remove s-Block Metal-containing Molecules Filter< 1 %
- Uniquify IDs< 1 %
- Canonical SMILES< 1 %
- Duplicate Remover< 1 %
- Standardizer< 1 %
- Rule Engine< 1 %
- Parallel Chunk Start< 1 %
- Lipinski's Rule-of-Five< 1 %
- Component Separator< 1 %
- Hydrogen Adder< 1 %
- Isomer Enumerator< 1 %
- Generate 2D Coordinates< 1 %
- Substructure Match Counter< 1 %
- Molecule Transformation (beta)< 1 %
- Weight Splitter< 1 %
- Speedy SMILES De-salt< 1 %
CSV Reader< 1 %Concatenate (Optional in)< 1 %Column Appender< 1 %- Nominal Value Row Splitter< 1 %
- Row Sampling< 1 %
- SDF Stripper< 1 %
- Math Formula< 1 %
- Substructure Search< 1 %
- RDKit Add Hs< 1 %
- RDKit From InChI< 1 %
- RDKit Salt Stripper< 1 %
- Aromatizer< 1 %
- Group Loop Start< 1 %
- Constant Value Column< 1 %
- Duplicate Row Filter< 1 %
- Reference Row Filter< 1 %
- String Manipulation< 1 %
- Ungroup< 1 %
- RDKit Canon SMILES< 1 %
- RDKit Kekulizer< 1 %
Views
- This node has no views
Workflows
_01_ChemicalLibraryEnumerationKNIME Hub- Chemical grouping workflow 1.0.0KNIME Hub
- KNIME_IN-HOUSE DB CONSTRUCTION FROM mol2 FILEKNIME 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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