Splits up disconnected fragment molecules contained in a single RDKit molecule cell
and extracts these molecules into separate cells, also sanitizing these molecules if desired.
If the input cell is empty (missing), the input cell will be used as result with the
appropriate reference column. If the input molecule contains only one fragment it will
result in a single row. The node can either be used with an input table or based on
flow variable input for the molecules and their format. Supported molecule formats are
RDKit Mol cells (when connecting an input table), SMILES, MOL and SDF.
Please be aware that auto-conversion (e.g for SMILES input) may fail when connecting an input table.
The Advanced Tab offers different options to treat conversion failures, empty input cells
and zero-atom molecules (empty molecules). You may configure the node to fail, to generate empty cells
with or without warning, or to skip the input with or without warning.
The node can be used for instance after a Quickform Molecule Input node, which brings up a sketcher in the
KNIME Web Portal. When the user draws multiple molecules at once this node will split up the users
input into multiple molecules.
Options
Table Input
Variable/Data Input
Output
Advanced
Popular Successors
- RDKit Canon SMILES8 %
- RDKit Fingerprint5 %
- Molecule Properties4 %
- RDKit Salt Stripper4 %
- RDKit Descriptor Calculation4 %
- RDKit To Molecule4 %
- RDKit Substructure Filter4 %
- SDF Writer3 %
- GroupBy3 %
- Renderer to Image3 %
- Excel Writer3 %
- RDKit Interactive Table3 %
- RDKit Molecule Catalog Filter3 %
- RDKit Two Component Reaction3 %
- Concatenate2 %
- Joiner2 %
- RDKit Molecule Fragmenter2 %
RDKit Structure Normalizer2 %- Speedy SMILES Ring Count2 %
- Indigo Fingerprint1 %
- R-Group Decomposer1 %
- Java Snippet1 %
Loop End1 %- Chunk Loop Start1 %
- String Manipulation1 %
RDKit Functional Group Filter1 %- RDKit Molecule Substructure Filter1 %
- RDKit Substructure Counter1 %
- Column Filter< 1 %
Row Filter (deprecated)< 1 %- Extract Table Dimension< 1 %
- RDKit Add Conformers< 1 %
- RDKit Generate Coords< 1 %
- RDKit From Molecule< 1 %
- RDKit Molecule Extractor< 1 %
- RDKit To InChI< 1 %
- Molecule Properties< 1 %
- Feature Remover< 1 %
- MMP Molecule Splitter (RDKit)< 1 %
- MMP Molecule Multi-cut Fragment (RDKit)< 1 %
- MarvinView< 1 %
- MolConverter< 1 %
Column Appender< 1 %- Column Merger< 1 %
Row Splitter (deprecated)< 1 %Joiner< 1 %- Pivot< 1 %
Column Rename< 1 %- Table Transposer< 1 %
- Interactive Table (legacy)< 1 %
- Molecule Type Cast< 1 %
- SDF Extractor< 1 %
- Counter Generation< 1 %
- Similarity Search< 1 %
- OpenBabel< 1 %
- Table View (JavaScript)< 1 %
- Python Script (legacy)< 1 %
- Lipinski's Rule-of-Five< 1 %
- Molecular Properties< 1 %
- SMARTS Query< 1 %
- RDKit Add Hs< 1 %
RDKit Fingerprint Writer< 1 %- RDKit Molecule Highlighting< 1 %
- RDKit Kekulizer< 1 %
- RDKit Find Murcko Scaffolds< 1 %
- RDKit One Component Reaction< 1 %
- RDKit Optimize Geometry< 1 %
- RDKit SDF Difference Checker< 1 %
Views
- This node has no views
Workflows
Links
- No links available
Developers
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