Performs an R-Group decomposition for an input RDKit Mol column. The algorithm in RDKit was developed in 2018/2019. It is still in beta state and should be used with care. Results may vary in later versions.
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- RDKit MCS7 %
Table Row to Variable6 %- GroupBy5 %
- SDF Reader4 %
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- MarvinSketch3 %
- RDKit Find Murcko Scaffolds3 %
- Column Filter3 %
- RDKit Molecule Highlighting3 %
RDKit Structure Normalizer3 %- RDKit Canon SMILES3 %
- Row Splitter3 %
Column Rename2 %- MolConverter2 %
Table Reader2 %Variable Loop End2 %- RowID2 %
- Molecule Type Cast2 %
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- RDKit R-Group Decomposition2 %
- RDKit Substructure Filter2 %
- RDKit Molecule Substructure Filter2 %
Joiner1 %- Table Row to Variable1 %
- Table Reader1 %
- HiLite Row Splitter1 %
- RDKit R-Group Decomposition (deprecated)1 %
Table Row to Variable< 1 %- Group Loop Start< 1 %
- Reference Row Filter< 1 %
- Murcko Scaffold< 1 %
- Speedy SMILES Convert to Scaffold< 1 %
- Column Resorter< 1 %
- Joiner< 1 %
- Table Editor (JavaScript)< 1 %
- MCS Scaffold Finder< 1 %
CSV Reader< 1 %- Pivot< 1 %
- RDKit Generate Coords< 1 %
- RDKit To Molecule< 1 %
- Table Transposer< 1 %
- RDKit Molecule Fragmenter< 1 %
- Dearomatizer< 1 %
- Generate Smarts< 1 %
Variable to Table Column< 1 %File Reader< 1 %- Chunk Loop Start< 1 %
- Concatenate< 1 %
- String to Number< 1 %
- String Replacer< 1 %
- Counter Generation< 1 %
- OpenBabel< 1 %
- Molecular Properties< 1 %
- Substructure Search< 1 %
- RDKit Adjust Query Properties< 1 %
- RDKit Descriptor Calculation< 1 %
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- RDKit Remove Hs< 1 %
- Feature Remover< 1 %
- Speedy SMILES Remove Multicomponent molecules Splitter< 1 %
- MMP Show Cuttable Bonds (RDKit)< 1 %
- SMARTSViewer< 1 %
- Bemis-Murcko< 1 %
Loop End< 1 %- Duplicate Row Filter< 1 %
- Partitioning< 1 %
- Rule-based Row Splitter< 1 %
- Molfile Reader< 1 %
- Smiles Directory Reader< 1 %
- Parallel Chunk Start< 1 %
- Excel Reader< 1 %
- RDKit Add Hs< 1 %
- RDKit One Component Reaction< 1 %
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Workflows
01_R-Group_DecompositionKNIME Hub- 01_R-Group_DecompositionKNIME Hub
- 01_R-Group_Decomposition_embed_imagesKNIME Hub
- 01_R-Group_Decomposition_embed_imagesKNIME Hub
- 02_R-Group_DecompositionKNIME Hub
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