Applies a reaction to an input RDKit Mol column.
The output table contains a row for each product produced by applying the reaction to the inputs.
Each row contains the product molecule, index information, and the reactant molecule that was used.
The reaction can either be defined by a SMARTS pattern in the dialog or by providing a Rxn value at the second input port.
Options
Reaction
Randomization
Other Options
Advanced
Popular Predecessors
Row Filter (deprecated)9 %- GroupBy4 %
- RDKit From Molecule3 %
- MarvinSketch3 %
- RowID2 %
- RDKit Canon SMILES2 %
- RDKit Substructure Filter2 %
- String Replacer2 %
- SDF Reader2 %
- Concatenate2 %
- Column Filter2 %
Column Rename2 %- Duplicate Row Filter2 %
- Reaction Automapper1 %
- MolConverter1 %
Row Splitter (deprecated)1 %Table Row to Variable1 %- Cache1 %
- Structure Sketcher1 %
- RDKit Two Component Reaction1 %
File Reader1 %Table Writer1 %- Rxn/RD Reader1 %
- RDKit Molecule Substructure Filter1 %
Read RXN1 %- Table Row to Variable Loop Start1 %
- RDKit Kekulizer1 %
- Joiner1 %
- Table Creator< 1 %
- Chunk Loop Start< 1 %
- Molecule Type Cast< 1 %
- RDKit Generate Coords< 1 %
- RDKit Add Hs< 1 %
- RDKit Aromatizer< 1 %
- RDKit Chemical Transformation< 1 %
RDKit Functional Group Filter< 1 %- RDKit One Component Reaction< 1 %
- RDKit To Molecule< 1 %
- RDKit Salt Stripper< 1 %
- Counter Generation< 1 %
- CDK to Molecule< 1 %
- RDKit Find Murcko Scaffolds< 1 %
- Table Row to Variable< 1 %
- RDKit R-Group Decomposition< 1 %
- HiLite Row Splitter< 1 %
- Column Resorter< 1 %
- XedeX< 1 %
- Advanced MolConverter< 1 %
Table Column to Variable< 1 %- Molecule Transformation (beta)< 1 %
- Constant Value Column< 1 %
- Rule-based Row Filter< 1 %
RDKit Structure Normalizer< 1 %- Molecule to CDK< 1 %
- Speedy SMILES Strip Double Bond Geometry< 1 %
- Try (Data Ports)< 1 %
Concatenate (Optional in)< 1 %- SDF Stripper< 1 %
- Smiles Directory Reader< 1 %
- Substructure Search< 1 %
- Variable to Table Row< 1 %
- Merge Variables< 1 %
- RDKit Interactive Table< 1 %
- Reaction Splitter< 1 %
- Row Sampling< 1 %
- Ungroup< 1 %
- Math Formula< 1 %
- RDKit Optimize Geometry< 1 %
- RDKit Substructure Counter< 1 %
- Feature Remover< 1 %
- Reaction Builder< 1 %
- Chunk Loop Run-for-time Loop Start< 1 %
- Load Local Rxn Files< 1 %
Table Reader< 1 %- String Manipulation< 1 %
- RDKit To InChI< 1 %
- Hydrogen Adder< 1 %
- RDKit From InChI< 1 %
- Inject Variables (Data)< 1 %
Table Row to Variable< 1 %Table Row To Variable Loop Start< 1 %Recursive Loop Start< 1 %Column Appender< 1 %Joiner< 1 %- String Manipulation (Variable)< 1 %
- Table Transposer< 1 %
- Molfile Reader< 1 %
Excel Reader (XLS)< 1 %- RDKit Molecule Fragmenter< 1 %
- RDKit Remove Hs< 1 %
- Component Combiner< 1 %
- Speedy SMILES De-salt< 1 %
- Load SD-Files (SDF)< 1 %
Variable to Table Row< 1 %CSV Reader< 1 %Counting Loop Start< 1 %Generic Loop Start< 1 %- Group Loop Start< 1 %
- Partitioning< 1 %
CASE Switch Data (Start)< 1 %- OpenBabel< 1 %
Excel Reader (XLS)< 1 %- Connectivity< 1 %
- 3D Coordinates< 1 %
- SMARTS Query< 1 %
- RDKit Molecule Catalog Filter< 1 %
- RDKit Molecule Extractor< 1 %
- Table Row To Variable Run-for-time Loop Start< 1 %
- Benchmark Start< 1 %
- Standardizer< 1 %
Loop End< 1 %- Recursive Loop Start< 1 %
- Column Splitter< 1 %
- Rule Engine< 1 %
- Similarity Search< 1 %
- Excel Reader< 1 %
- RDKit MCS< 1 %
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Workflows
(3D) Fragment library design workflowKNIME Hub- 3.5_Enumeration_FilterKNIME Hub
- KNIME_example_one-componentKNIME Forum
- PSW-Designer_v1.0_LinuxKNIME Hub
- PSW-Designer_v1.0_MacKNIME Hub
- Show all 11 workflows
Links
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