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 Successors
- RDKit Substructure Filter5 %
CSV Writer5 %Concatenate (Optional in)4 %- Joiner3 %
- SDF Writer3 %
Row Filter (deprecated)2 %- Concatenate2 %
- RDKit Molecule Highlighting2 %
- MarvinView2 %
Loop End2 %Row Splitter (deprecated)1 %- Rule-based Row Filter1 %
- Constant Value Column1 %
- RDKit Fingerprint1 %
- RDKit Molecule Substructure Filter1 %
- Loop End1 %
- GroupBy1 %
Python Script (1⇒1)1 %- Table Writer< 1 %
Number To String< 1 %Joiner< 1 %- RDKit Interactive Table< 1 %
- RDKit Find Murcko Scaffolds< 1 %
- RDKit One Component Reaction< 1 %
- RDKit R-Group Decomposition (deprecated)< 1 %
- RDKit Substructure Counter< 1 %
- MolConverter< 1 %
- HiLite Row Splitter< 1 %
- Interactive Table (legacy)< 1 %
- Python Script (legacy)< 1 %
Variable Loop End< 1 %- Column Appender< 1 %
- Reference Row Filter< 1 %
- RowID< 1 %
- Statistics< 1 %
- Empty Table Switch< 1 %
- Molecular Properties< 1 %
RDKit Functional Group Filter< 1 %- RDKit Two Component Reaction< 1 %
Write MDB< 1 %- Isomer Enumerator< 1 %
- Collection to String< 1 %
- Uni Reactor< 1 %
- String Manipulation< 1 %
- Color Manager< 1 %
- Molecule Type Cast< 1 %
- Math Formula< 1 %
Recursive Loop End< 1 %Cell Splitter< 1 %- Duplicate Row Filter< 1 %
- Column Filter< 1 %
- Numeric Row Splitter< 1 %
- Row Sampling< 1 %
- Sorter< 1 %
- Value Counter< 1 %
- Renderer to Image< 1 %
- SMARTS Query< 1 %
- RDKit Generate Coords< 1 %
- RDKit Descriptor Calculation< 1 %
- RDKit Molecule Catalog Filter< 1 %
- Molecule Transformation (beta)< 1 %
- Speedy SMILES Heavy Atom Count (HAC)< 1 %
- Speedy SMILES Explicit Chirality Filter< 1 %
- CSV Writer< 1 %
Loop End (2 ports)< 1 %- Loop End (Column Append)< 1 %
- Chunk Loop Start< 1 %
- Recursive Loop End< 1 %
- Linear Regression Learner< 1 %
Cell Replacer< 1 %- Number to String< 1 %
- Column Rename (Regex)< 1 %
- Column Resorter< 1 %
- Cross Joiner< 1 %
- Reference Row Splitter< 1 %
- Table Manipulator< 1 %
Column Rename< 1 %- Shuffle< 1 %
- Top k Row Filter< 1 %
- Ungroup< 1 %
- Rule Engine< 1 %
- Rule-based Row Splitter< 1 %
- Cache< 1 %
- SDF Extractor< 1 %
- MoSS< 1 %
Excel Writer (XLS)< 1 %- Excel Writer< 1 %
- Substructure Search< 1 %
- RDKit Add Hs< 1 %
- RDKit Canon SMILES< 1 %
- RDKit Chemical Transformation< 1 %
- RDKit Diversity Picker< 1 %
- RDKit From Molecule< 1 %
- RDKit To InChI< 1 %
- RDKit To Molecule< 1 %
- RDKit R-Group Decomposition< 1 %
- RDKit Salt Stripper< 1 %
- RDKit SDF Difference Checker< 1 %
- Templated Conformer Generation (RDKit)< 1 %
- Major Microspecies< 1 %
Variable to Table Column< 1 %- Column Aggregator< 1 %
- Column Splitter< 1 %
- Column Filter (legacy)< 1 %
- SubGraph Extractor< 1 %
- Fingerprint Similarity< 1 %
- Combinatorial Reaction Enumeration (beta)< 1 %
- Molecule Properties< 1 %
- R-Group Decomposer< 1 %
- Speedy SMILES De-salt< 1 %
- MMP Molecule Filter (RDKit)< 1 %
- MolSearch< 1 %
- Random Forest Learner (Regression)< 1 %
CASE Switch Data (End)< 1 %- Extract Table Dimension< 1 %
- Counter Generation< 1 %
- OpenBabel< 1 %
Excel Writer (XLS)< 1 %- Tile View (JavaScript)< 1 %
- Molecule to CDK< 1 %
- Lipinski's Rule-of-Five< 1 %
- RDKit Count-Based Fingerprint< 1 %
- Standardizer< 1 %
- Substructure Match Counter< 1 %
- Speedy SMILES Ring Count< 1 %
MMP Molecule Fragment (3rd Gen)< 1 %- R-group Decomposition< 1 %
Table Row to Variable< 1 %Table Writer< 1 %- Java Snippet< 1 %
Interval Loop Start< 1 %Column Appender< 1 %- Table Transposer< 1 %
- IF Switch< 1 %
- Parallel Chunk Start< 1 %
- Similarity Search< 1 %
Table to PDF< 1 %- Table View (JavaScript)< 1 %
- RDKit Molecule Extractor< 1 %
- Atom Replacer< 1 %
- Murcko Scaffold< 1 %
- Organic Splitter< 1 %
- Substructure Matcher< 1 %
- ICon< 1 %
- Standard Properties< 1 %
- MMP Molecule Fragment (RDKit)< 1 %
- MMP Molecule Multi-cut Fragment (RDKit)< 1 %
- SMARTSViewer< 1 %
- Advanced MolConverter< 1 %
- logP< 1 %
- Automated Matched Pairs< 1 %
- Free-Wilson Matched Pairs< 1 %
- Split Collection Column< 1 %
Variable to Table Column< 1 %- Column List Loop Start< 1 %
- Group Loop Start< 1 %
Recursive Loop Start (2 ports)< 1 %- X-Partitioner< 1 %
- Cell Splitter< 1 %
- Column to Grid< 1 %
- Reference Column Filter< 1 %
- Nominal Value Row Splitter< 1 %
- Partitioning< 1 %
- Missing Value< 1 %
- Table Difference Finder< 1 %
- Unpivot< 1 %
- SDF Inserter< 1 %
SDF Writer< 1 %- Smiles Directory Writer< 1 %
- Parallel Chunk End (multi port)< 1 %
- Random Label Assigner< 1 %
- Distance Matrix Calculate< 1 %
Table to HTML< 1 %- JPython Function (Legacy)< 1 %
Excel Sheet Appender (XLS)< 1 %Excel Sheet Appender (XLS)< 1 %- Java Snippet (simple)< 1 %
- Connectivity< 1 %
- Element Filter< 1 %
- Hydrogen Manipulator< 1 %
- Mass Calculator< 1 %
- RDKit Add Conformers< 1 %
- RDKit Aromatizer< 1 %
- RDKit Calculate Charges< 1 %
RDKit Highlighting Atoms (deprecated)< 1 %- RDKit From InChI< 1 %
- RDKit Kekulizer< 1 %
- RDKit MCS< 1 %
- RDKit Molecule Fragmenter< 1 %
- RDKit Open 3D Alignment< 1 %
- RDKit Optimize Geometry< 1 %
RDKit Structure Normalizer< 1 %
Views
- This node has no views
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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