Applies a substructure filter to an input RDKit Mol column. The substructure query is given as a single SMARTS pattern. Molecules that match the pattern appear in the first output table, molecules that don't match appear in the second output table.
Options
Popular Predecessors
- RDKit From Molecule7 %
- RDKit Substructure Filter6 %
- Molecule Type Cast5 %
- SDF Reader3 %
- Table Row to Variable2 %
Row Filter (deprecated)2 %Row Splitter (deprecated)2 %- Concatenate2 %
Table Row to Variable2 %- Column Aggregator2 %
RDKit Functional Group Filter2 %Table Column to Variable2 %- Rule-based Row Filter1 %
- RDKit Molecule Catalog Filter1 %
- Table Row to Variable Loop Start1 %
- Column Filter1 %
- Row Sampling1 %
- RDKit Salt Stripper1 %
- Joiner1 %
Loop End< 1 %- RDKit Interactive Table< 1 %
- RDKit Molecule Substructure Filter< 1 %
- String Manipulation< 1 %
- Rule Engine< 1 %
- RDKit Generate Coords< 1 %
- File Reader< 1 %
- RDKit To InChI< 1 %
- Reference Row Filter< 1 %
- RDKit Molecule Extractor< 1 %
- Math Formula< 1 %
- Empty Table Creator< 1 %
Table Row to Variable< 1 %Table Reader< 1 %- Sorter< 1 %
- Counter Generation< 1 %
- OpenBabel< 1 %
- RDKit Descriptor Calculation< 1 %
- Canonical SMILES< 1 %
- Parallel Chunk End< 1 %
- Molecule Widget (Labs)< 1 %
- Table Creator< 1 %
Joiner< 1 %- RowID< 1 %
- Rule-based Row Splitter< 1 %
- RDKit Add Hs< 1 %
- RDKit MCS< 1 %
- RDKit To Molecule< 1 %
- Column Resorter< 1 %
- Duplicate Row Filter< 1 %
- RDKit Two Component Reaction< 1 %
- File Reader (Complex Format)< 1 %
- Molecule Properties< 1 %
- Advanced MolConverter< 1 %
- MarvinSketch< 1 %
- MolConverter< 1 %
- Chunk Loop Start< 1 %
- Nominal Value Row Filter< 1 %
- Reference Row Splitter< 1 %
- GroupBy< 1 %
- Subset Matcher< 1 %
Column Rename< 1 %- Ungroup< 1 %
- Substructure Search< 1 %
- RDKit Aromatizer< 1 %
- RDKit Canon SMILES< 1 %
- RDKit One Component Reaction< 1 %
- MMP Molecule Fragment (RDKit)< 1 %
- Try (Data Ports)< 1 %
- Group Loop Start< 1 %
- Constant Value Column< 1 %
- Numeric Row Splitter< 1 %
- Cache< 1 %
- Parallel Chunk Start< 1 %
- RDKit From IUPAC< 1 %
- RDKit Kekulizer< 1 %
- RDKit Remove Hs< 1 %
- RDKit R-Group Decomposition< 1 %
- pKa< 1 %
- Table Reader< 1 %
- Loop End< 1 %
- Molecule Widget< 1 %
- RDKit Chemical Transformation< 1 %
- Molecule Transformation (beta)< 1 %
- RDKit Diversity Picker< 1 %
Table Row To Variable Loop Start< 1 %- Smiles Directory Reader< 1 %
- Molecular Properties< 1 %
- Partitioning< 1 %
- DB Reader< 1 %
- Element Filter< 1 %
- Column List Loop Start< 1 %
- Java Snippet Row Splitter< 1 %
- String Input (legacy)< 1 %
- RDKit Find Murcko Scaffolds< 1 %
- Inject Variables (Data)< 1 %
CSV Reader< 1 %- Column Splitter< 1 %
- Molecule String Input (legacy)< 1 %
- RDKit Calculate Charges< 1 %
- RDKit Molecule Highlighting< 1 %
- Atom Replacer< 1 %
Column Appender< 1 %- End IF< 1 %
- Structure Sketcher< 1 %
- RDKit Fingerprint< 1 %
- Table Row To Variable Run-for-time Loop Start< 1 %
- Table Row To Variable Run-to-time Loop Start< 1 %
Recursive Loop Start< 1 %- String Manipulation (Variable)< 1 %
- Java Snippet Row Filter< 1 %
- Molecule to CDK< 1 %
- MolSimilarity< 1 %
Table Column to Variable< 1 %- Table Column to Variable< 1 %
- Parallel Chunk End (multi port)< 1 %
- Tile View (JavaScript)< 1 %
- Substructure Matcher< 1 %
File Reader< 1 %- Java Edit Variable< 1 %
Recursive Loop End (2 ports)< 1 %Concatenate (Optional in)< 1 %- SDF Extractor< 1 %
- Similarity Search< 1 %
- Java Snippet (simple)< 1 %
- RDKit Molecule Fragmenter< 1 %
RDKit Structure Normalizer< 1 %- RDKit Substructure Counter< 1 %
- Duplicate Filter< 1 %
Read MDB< 1 %- Aromatizer< 1 %
- Reaction Splitter< 1 %
- Weight Splitter< 1 %
- Duplicate Remover< 1 %
- Speedy SMILES Remove Multicomponent Molecules Filter< 1 %
IF Switch (Flow Variable Value)< 1 %Flow Variable End IF< 1 %- Load SD-Files (SDF)< 1 %
Fragments to MMPs< 1 %- ECFP/FCFP< 1 %
- Desirability Ranking< 1 %
- Pareto Ranking< 1 %
- Unzip Files (legacy)< 1 %
- Try (Variable Ports)< 1 %
Table Column to Variable< 1 %- Java Snippet< 1 %
Counting Loop Start< 1 %Recursive Loop End< 1 %- Domain Calculator< 1 %
- Double to Integer< 1 %
- Missing Value< 1 %
- Table Transposer< 1 %
CASE Switch Data (Start)< 1 %Merge Variables< 1 %- Fingerprints< 1 %
- RDKit From InChI< 1 %
- RDKit SMILES Headers< 1 %
- Speedy SMILES Explicit Chirality Filter< 1 %
- Fingerprint to String< 1 %
- MMP Molecule Filter (RDKit)< 1 %
- Fragments to MMPs< 1 %
- SMARTSViewer< 1 %
- Extract Variables (Data)< 1 %
- CSV Reader< 1 %
Interval Loop Start< 1 %Generic Loop Start< 1 %- Cell Splitter< 1 %
- Number to String< 1 %
- String to Number< 1 %
- Column Appender< 1 %
- Column Rename (Regex)< 1 %
- SDF Stripper< 1 %
- Math Formula (Multi Column)< 1 %
- Excel Reader< 1 %
- Term to Structure< 1 %
- CDK to Molecule< 1 %
- Connectivity< 1 %
Views
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Workflows
_01_ChemicalLibraryEnumerationKNIME Hub- (3D) Fragment library design workflowKNIME Hub
- 01_Clustering_and_Interactive_Compound_SelectionKNIME Hub
- 01_Hitlist_FilterKNIME Hub
- 01. Flow VariableKNIME Hub
- Show all 61 workflows
Links
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Developers
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