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 Successors
- RDKit One Component Reaction6 %
- RDKit Generate Coords5 %
- RDKit Canon SMILES5 %
- Duplicate Row Filter4 %
- MolConverter4 %
- Column Filter3 %
- RDKit Two Component Reaction3 %
- RDKit Descriptor Calculation3 %
- Catch Errors (Data Ports)3 %
- RDKit Substructure Counter3 %
Concatenate (Optional in)2 %- RDKit Fingerprint2 %
- Concatenate2 %
- Joiner2 %
Cell Replacer2 %- RDKit Chemical Transformation2 %
- Cross Joiner2 %
- Molecule Type Cast2 %
- Row Filter2 %
- GroupBy2 %
- String Manipulation2 %
- Reference Row Filter2 %
Loop End1 %RDKit Functional Group Filter1 %- Row Splitter1 %
- Column Resorter1 %
- Excel Writer1 %
Column Rename1 %- SDF Writer1 %
- RDKit Add Hs1 %
- RDKit From Molecule1 %
- RDKit To Molecule1 %
- RDKit Substructure Filter1 %
- Canonical SMILES1 %
- R-Group Decomposer1 %
- Constant Value Column1 %
- Interactive Table (legacy)1 %
Table to PDF1 %- Generate 2D Coordinates1 %
- Molecule Transformation (beta)1 %
- Loop End1 %
- Table Row to Variable Loop Start1 %
- Chunk Loop Start< 1 %
- Add Empty Rows< 1 %
- RDKit Find Murcko Scaffolds< 1 %
- RDKit Optimize Geometry< 1 %
- Timed Loop End (2 port)< 1 %
Table Column to Variable< 1 %- Java Snippet Row Splitter< 1 %
- RDKit Remove Hs< 1 %
- R Snippet< 1 %
- RowID< 1 %
Excel Writer (XLS)< 1 %- Molecular Properties< 1 %
- RDKit Kekulizer< 1 %
- RDKit Molecule Substructure Filter< 1 %
- Column Appender< 1 %
- InChi< 1 %
- Substructure Matcher< 1 %
Recursive Loop End< 1 %Joiner< 1 %- Renderer to Image< 1 %
- RDKit Interactive Table< 1 %
- RDKit Molecule Extractor< 1 %
- Combinatorial Reaction Enumeration (beta)< 1 %
- Dearomatizer< 1 %
- Reaction Splitter< 1 %
- Desmond Molecular Dynamics< 1 %
Loop End (3 ports)< 1 %- MarvinView< 1 %
CSV Writer< 1 %Table Writer< 1 %- Reference Row Splitter< 1 %
- Row Sampling< 1 %
- IF Switch< 1 %
- Counter Generation< 1 %
Excel Writer (XLS)< 1 %- RDKit Aromatizer< 1 %
- RDKit To InChI< 1 %
- LigPrep< 1 %
- Speedy SMILES Clean Bonds< 1 %
- R Plot< 1 %
- Advanced MolConverter< 1 %
- Recursive Loop End< 1 %
- RDKit Molecule Highlighting< 1 %
- RDKit R-Group Decomposition< 1 %
RDKit Structure Normalizer< 1 %
Views
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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
Developers
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