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 %
- SDF Writer4 %
- RDKit Salt Stripper4 %
- RDKit Descriptor Calculation4 %
- RDKit Substructure Filter4 %
- RDKit To Molecule4 %
- Molecule Properties4 %
- GroupBy3 %
- RDKit Two Component Reaction3 %
- Renderer to Image3 %
- RDKit Interactive Table3 %
- RDKit Molecule Catalog Filter3 %
- Excel Writer3 %
- Concatenate2 %
- RDKit Molecule Fragmenter2 %
RDKit Structure Normalizer2 %- Joiner2 %
- Speedy SMILES Ring Count2 %
- Indigo Fingerprint1 %
- R-Group Decomposer1 %
- Chunk Loop Start1 %
- RDKit Substructure Counter1 %
- Fragments from Molecules1 %
Loop End1 %RDKit Functional Group Filter1 %- Java Snippet1 %
- String Manipulation1 %
- RDKit Molecule Substructure Filter1 %
- RDKit Add Conformers< 1 %
- RDKit Molecule Extractor< 1 %
- Column Filter< 1 %
- Row Filter< 1 %
- RDKit From Molecule< 1 %
- RDKit To InChI< 1 %
- Extract Table Dimension< 1 %
- RDKit Generate Coords< 1 %
- MolConverter< 1 %
Column Appender< 1 %- Row Splitter< 1 %
- Molecular Properties< 1 %
- RDKit Find Murcko Scaffolds< 1 %
- RDKit SDF Difference Checker< 1 %
- Feature Remover< 1 %
Neutralizer< 1 %- MMP Molecule Splitter (RDKit)< 1 %
- MarvinView< 1 %
- Column Merger< 1 %
Joiner< 1 %- Pivot< 1 %
Column Rename< 1 %- Table Transposer< 1 %
- Interactive Table (legacy)< 1 %
- SDF Extractor< 1 %
- Counter Generation< 1 %
- Table View (JavaScript)< 1 %
- Lipinski's Rule-of-Five< 1 %
- SMARTS Query< 1 %
- RDKit Add Hs< 1 %
RDKit Fingerprint Writer< 1 %- RDKit Molecule Highlighting< 1 %
- RDKit Kekulizer< 1 %
- RDKit One Component Reaction< 1 %
- RDKit Optimize Geometry< 1 %
- Molecule Properties< 1 %
- LigPrep< 1 %
- Extract Properties< 1 %
- MMP Molecule Multi-cut Fragment (RDKit)< 1 %
- Molecule Type Cast< 1 %
- Similarity Search< 1 %
- OpenBabel< 1 %
- Python Script (legacy)< 1 %
Views
- This node has no views
Workflows
Links
- No links available
Developers
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