This node accepts a table with structures (supports reactions and molecules) and a table with query structures, and divides the first table into three sets: one with all rows that contain the specified query structures as a substructure, the other with all structures that do not contain it, the last one gathers all the rows with invalid data.
Supported types:
- Molecule: String, SDF, Smiles, CML, Mol, InChI
- Reaction: String, RXN, SMILES
The node is based on the Indigo cheminformatics toolkit.
Options
Popular Successors
- R-Group Decomposer4 %
Loop End4 %- Constant Value Column4 %
- MarvinView3 %
Row Splitter (deprecated)3 %- Rule-based Row Splitter3 %
- Counter Generation3 %
- Canonical SMILES2 %
- Substructure Matcher2 %
- CSV Writer2 %
- SDF Writer2 %
- RDKit Molecule Substructure Filter2 %
Cell Splitter2 %- RDKit Descriptor Calculation2 %
- Generate 2D Coordinates1 %
- MolConverter1 %
- Concatenate1 %
- Cross Joiner1 %
- Sorter1 %
- 3D WHIM1 %
- RDKit From Molecule1 %
- Tautomer Generator1 %
- Molecule Properties1 %
- Substructure Match Counter1 %
- Column to Grid1 %
- Column Filter1 %
- GroupBy1 %
- Joiner1 %
Column Rename1 %- String Manipulation1 %
- Empty Table Switch1 %
- Molecule Type Cast1 %
- Similarity Search1 %
Excel Writer (XLS)1 %Excel Writer (XLS)1 %- Molecular Properties1 %
- Component Combiner< 1 %
- Split Collection Column< 1 %
- Cell Splitter< 1 %
- Reference Row Splitter< 1 %
Joiner< 1 %- Column Splitter< 1 %
- Excel Writer< 1 %
- RDKit Find Murcko Scaffolds< 1 %
- Java Snippet< 1 %
Recursive Loop End (2 ports)< 1 %Concatenate (Optional in)< 1 %Row Filter (deprecated)< 1 %- Rule-based Row Filter< 1 %
- Interactive Table (legacy)< 1 %
- Math Formula< 1 %
- RDKit Interactive Table< 1 %
- Atom Replacer< 1 %
- Combinatorial Reaction Enumeration (beta)< 1 %
- Molecule Transformation (beta)< 1 %
- Speedy SMILES Organic Subset Molecules Splitter< 1 %
CSV Writer< 1 %Recursive Loop End< 1 %- Reference Column Splitter< 1 %
- Reference Row Filter< 1 %
- Numeric Row Splitter< 1 %
- Rule Engine< 1 %
CASE Switch Data (End)< 1 %- SDF Stripper< 1 %
- MoSS MCSS Molecule Similarity< 1 %
- MoSS< 1 %
- Molecule to CDK< 1 %
- Substructure Search< 1 %
- RDKit Molecule Highlighting< 1 %
- RDKit Fingerprint< 1 %
- Component Separator< 1 %
- Highlighter< 1 %
- Isomer Enumerator< 1 %
- Indigo Fingerprint< 1 %
- MCS Scaffold Finder< 1 %
- Standardizer< 1 %
- Valence Checker< 1 %
- Range Splitter< 1 %
- Advanced MolConverter< 1 %
- Structure Checker< 1 %
MarvinSpace< 1 %- 2D/3D Scatterplot< 1 %
- Breakpoint< 1 %
Variable to Table Column< 1 %Loop End (2 ports)< 1 %Recursive Loop Start< 1 %- PCA< 1 %
- Create Bit Vector< 1 %
Cell Replacer< 1 %- Column Aggregator< 1 %
- HiLite Row Splitter< 1 %
- Missing Value< 1 %
- RowID< 1 %
- Value Counter< 1 %
- Renderer to Image< 1 %
- End IF< 1 %
- Extract Table Spec< 1 %
- Random Number Assigner< 1 %
Table to PDF< 1 %- Java Snippet (simple)< 1 %
- Scatter Plot (JavaScript)< 1 %
Python Script (1⇒1)< 1 %Value Filter QuickForm (legacy)< 1 %- Row Splitter (col+)< 1 %
- Depiction< 1 %
- RDKit Canon SMILES< 1 %
- RDKit Kekulizer< 1 %
- RDKit Molecule Catalog Filter< 1 %
- RDKit Substructure Filter< 1 %
- RDKit Substructure Counter< 1 %
Views
- This node has no views
Workflows
Chemical grouping workflow 1.0.0KNIME Hub- MS-ready_2.5.8KNIME Hub
- MS-ready_2.5.8-knime_4.1KNIME Hub
- QSAR-ready_2.5.8KNIME Hub
- QSAR-ready_2.5.8_knime_4.1KNIME Hub
- Show all 6 workflows
Links
- No links available
Developers
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