This Node Is Deprecated — This version of the node has been replaced with a new and improved version. The old version is kept for backwards-compatibility, but for all new workflows we suggest to use the version linked below.
Go to Suggested ReplacementRDKit Functional Group FilterThis node can be used for filtering sets of molecules based on named substructures (functional groups based on SMARTS). Note that the default definitions are constructed to try and define functional groups relevant for reactivity; consequently groups like -CF3 do not match the halogen pattern.
Options
Popular Predecessors
RDKit Structure Normalizer7 %- RDKit From Molecule7 %
- SDF Reader3 %
RDKit Functional Group Filter3 %File Reader3 %- File Reader (Complex Format)3 %
- RDKit Substructure Filter2 %
Joiner2 %- RDKit Molecule Catalog Filter2 %
- Save Workflow2 %
- RDKit MCS2 %
- RDKit One Component Reaction2 %
- Concatenate2 %
Row Filter (deprecated)2 %- Rule-based Row Filter2 %
- RDKit Chemical Transformation2 %
- RDKit Descriptor Calculation2 %
- RDKit Fingerprint2 %
- RDKit Add Hs2 %
- Table Manipulator2 %
- MolConverter1 %
- Chunk Loop Start1 %
- Column Filter1 %
Row Splitter (deprecated)1 %- GroupBy1 %
Column Rename1 %- Molecule Type Cast1 %
- RDKit Canon SMILES1 %
- RDKit Molecule Substructure Filter1 %
- RDKit To Molecule1 %
- RDKit Salt Stripper1 %
- Duplicate Row Filter1 %
- OpenBabel1 %
- Reference Row Filter1 %
- Numeric Row Splitter< 1 %
- RDKit Generate Coords< 1 %
- Table Creator< 1 %
- Column Merger< 1 %
- Substructure Search< 1 %
- RDKit Molecule Extractor< 1 %
- Joiner< 1 %
- Merge Variables< 1 %
- Column Resorter< 1 %
RDKit Fingerprint Reader< 1 %- RDKit Interactive Table< 1 %
- RDKit Optimize Geometry< 1 %
- Table Column to Variable< 1 %
- File Reader< 1 %
- Hydrogen Manipulator< 1 %
- Tautomer Generator< 1 %
- Speedy SMILES Remove Multicomponent molecules Splitter< 1 %
- MarvinSketch< 1 %
Table Reader< 1 %Loop End< 1 %Cell Splitter< 1 %- Partitioning< 1 %
- Row Sampling< 1 %
- Sorter< 1 %
- Rule-based Row Splitter< 1 %
- Math Formula< 1 %
- Math Formula (Multi Column)< 1 %
- Element Filter< 1 %
- RDKit Aromatizer< 1 %
- RDKit Kekulizer< 1 %
- RDKit Substructure Counter< 1 %
- Atom Replacer< 1 %
- Speedy SMILES Ring Count< 1 %
- Speedy SMILES Organic Subset Molecules Splitter< 1 %
- Load SD-Files (SDF)< 1 %
- Advanced MolConverter< 1 %
- Java Snippet< 1 %
- HiLite Row Splitter< 1 %
- Pivot< 1 %
- CDK to Molecule< 1 %
- Molecule to CDK< 1 %
- Connectivity< 1 %
- Lipinski's Rule-of-Five< 1 %
- Molecular Properties< 1 %
- Fingerprint Similarity< 1 %
- RDKit Diversity Picker< 1 %
- RDKit From InChI< 1 %
- RDKit Molecule Fragmenter< 1 %
- RDKit R-Group Decomposition< 1 %
- RDKit RMSD Filter< 1 %
- Molecule Properties< 1 %
- Organic Splitter< 1 %
- Table Row to Variable< 1 %
- CSV Reader< 1 %
- Constant Value Column< 1 %
- Smiles Directory Reader< 1 %
- Parallel Chunk Start< 1 %
- Don't Save End< 1 %
- Python Script (legacy)< 1 %
- Structure Sketcher< 1 %
- RDKit To InChI< 1 %
- RDKit Two Component Reaction< 1 %
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Workflows
(3D) Fragment library design workflowKNIME Hub- 02_Reaction_EnumerationKNIME Hub
- 02_SimilaritySearchKNIME Hub
- 03_SimilaritySearchKNIME Hub
- 03_Template_EnumerationKNIME Hub
- Show all 18 workflows
Links
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Developers
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