Applies a substructure filter to an input RDKit Mol column. The patterns are given as SMARTS, SMILES, SDF or RDKit molecules in the second input table. You can choose either a minimum number of patterns to match or to require that all match.
Options
Advanced
Popular Predecessors
- RDKit From Molecule7 %
- MarvinSketch6 %
- Molecule Type Cast6 %
- RDKit Molecule Substructure Filter4 %
- Table Creator3 %
- RDKit Canon SMILES2 %
- MolConverter2 %
- RDKit Substructure Filter2 %
- SDF Reader2 %
- Structure Sketcher2 %
Loop End1 %- RowID1 %
- Molfile Reader1 %
- Smiles Directory Reader1 %
- RDKit To Molecule1 %
- MoSS< 1 %
- OpenBabel< 1 %
- RDKit Adjust Query Properties< 1 %
- Java Snippet< 1 %
- Rule-based Row Splitter< 1 %
- Concatenate< 1 %
Row Splitter (deprecated)< 1 %Column Rename< 1 %- RDKit Descriptor Calculation< 1 %
- Duplicate Row Filter< 1 %
- CSV Reader< 1 %
- Substructure Matcher< 1 %
- RDKit MCS< 1 %
- Empty Table Switch< 1 %
- Advanced MolConverter< 1 %
- Column Resorter< 1 %
- Column Filter< 1 %
Row Filter (deprecated)< 1 %- GroupBy< 1 %
- Math Formula< 1 %
- RDKit Aromatizer< 1 %
- RDKit Kekulizer< 1 %
- Free-Wilson Matched Pairs< 1 %
- MolImporter< 1 %
- Sorter< 1 %
- RDKit Molecule Fragmenter< 1 %
- IF Switch< 1 %
- Joiner< 1 %
- Table Row to Variable< 1 %
- Substructure Match Counter< 1 %
Table Row To Variable Loop Start< 1 %File Reader< 1 %- Chunk Loop Start< 1 %
- Group Loop Start< 1 %
- Rule-based Row Filter< 1 %
- SDF Extractor< 1 %
- Molecule to CDK< 1 %
- RDKit Molecule Catalog Filter< 1 %
- RDKit Find Murcko Scaffolds< 1 %
- RDKit Fingerprint< 1 %
- RDKit Salt Stripper< 1 %
- Load SD-Files (SDF)< 1 %
- HiLite Row Splitter< 1 %
- Reference Row Filter< 1 %
- RDKit Generate Coords< 1 %
- RDKit Add Hs< 1 %
RDKit Functional Group Filter< 1 %- Table Column to Variable< 1 %
- File Reader< 1 %
- File Reader (Complex Format)< 1 %
- Table Row to Variable Loop Start< 1 %
- Nominal Value Row Filter< 1 %
- Reference Row Splitter< 1 %
- Missing Value< 1 %
- Python Script (legacy)< 1 %
- Feature Remover< 1 %
- RDKit Diversity Picker< 1 %
- Canonical SMILES< 1 %
Generic Loop Start< 1 %- RDKit Remove Hs< 1 %
- Table Manipulator< 1 %
- Dearomatizer< 1 %
Line Reader< 1 %Counting Loop Start< 1 %Joiner< 1 %- CDK to Molecule< 1 %
- MMP Molecule Filter (RDKit)< 1 %
- Breakpoint< 1 %
- Partitioning< 1 %
- Java Snippet (simple)< 1 %
Python Script (1⇒1)< 1 %- Table Reader< 1 %
- Random Forest Predictor< 1 %
- Excel Reader< 1 %
- RDKit Molecule Extractor< 1 %
- pKa< 1 %
- Standardizer< 1 %
- Automated Matched Pairs< 1 %
Variable to Table Row< 1 %- Column List Loop Start< 1 %
Concatenate (Optional in)< 1 %- Element Filter< 1 %
RDKit Structure Normalizer< 1 %- Atom Replacer< 1 %
- Weight Splitter< 1 %
- Inject Variables (Data)< 1 %
- Column Aggregator< 1 %
- Column Merger< 1 %
- String Configuration< 1 %
- RDKit One Component Reaction< 1 %
- Hydrogen Remover< 1 %
- Reaction Splitter< 1 %
PDB Connector< 1 %Expand Well Position< 1 %- Image to Table< 1 %
Table Reader< 1 %- Row Sampling< 1 %
- String Manipulation< 1 %
- String Replacer< 1 %
- Ungroup< 1 %
- SDF Inserter< 1 %
- Molecule String Input (legacy)< 1 %
- Java Snippet Row Filter< 1 %
- Table Editor (JavaScript)< 1 %
- Molecular Properties< 1 %
- RDKit From InChI< 1 %
- RDKit Interactive Table< 1 %
- RDKit Optimize Geometry< 1 %
- RDKit To InChI< 1 %
- Tautomer Generator< 1 %
- Aromatizer< 1 %
- Hydrogen Adder< 1 %
- Generate 2D Coordinates< 1 %
- Standardizer< 1 %
- Speedy SMILES Convert to Scaffold< 1 %
- MMP Molecule Fragment (RDKit)< 1 %
- SMARTSViewer< 1 %
- Range Filter< 1 %
Table Column to Variable< 1 %Table Row to Variable< 1 %Table Row to Variable< 1 %Variable to Table Row< 1 %CSV Reader< 1 %Recursive Loop End (2 ports)< 1 %Recursive Loop Start (2 ports)< 1 %Recursive Loop Start< 1 %- X-Partitioner< 1 %
- Hierarchical Cluster Assigner (local)< 1 %
- Expand Bit Vector< 1 %
Cell Splitter< 1 %- Cell Splitter< 1 %
- Filter Apply< 1 %
- Missing Value Column Filter< 1 %
- Normalizer< 1 %
- Numeric Row Splitter< 1 %
- Table Transposer< 1 %
- Renderer to Image< 1 %
- Rule-based Row Filter (Dictionary)< 1 %
- Cronbach Alpha< 1 %
CASE Switch Data (End)< 1 %- SDF Stripper< 1 %
- SDF Writer< 1 %
- MoSS MCSS Molecule Similarity< 1 %
Excel Reader (XLS)< 1 %Excel Reader (XLS)< 1 %Molecule String Input (legacy)< 1 %- Hydrogen Manipulator< 1 %
- RDKit Calculate Charges< 1 %
- RDKit Chemical Transformation< 1 %
- RDKit From IUPAC< 1 %
- RDKit R-Group Decomposition< 1 %
- RDKit RMSD Filter< 1 %
- RDKit SMILES Headers< 1 %
- RDKit Substructure Counter< 1 %
- RDKit Two Component Reaction< 1 %
- Fingerprint Similarity< 1 %
- Structural Frameworks< 1 %
Loop End (2 ports)< 1 %- Generic Loop Start< 1 %
- Column Auto Type Cast< 1 %
- Column Name Extractor< 1 %
- Constant Value Column< 1 %
- Nominal Value Row Splitter< 1 %
- CASE Switch End< 1 %
- Molecule Widget< 1 %
- Table View (JavaScript)< 1 %
- Remove Empty Rows< 1 %
- Fingerprint Similarity< 1 %
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Workflows
05_ChEBI_ontology_explorerKNIME Hub- 05_ChEBI_ontology_explorerKNIME Hub
- 20220718 Pikairos How to Optimize Parallelized Substructure FilteringKNIME Hub
- 3.1_DruglikeFilterKNIME Hub
- 3.4_Similarity_SubstructureKNIME Hub
- Show all 29 workflows
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