Generates RDKit molecule column from a molecule string representation (SMILES, SDF or SMARTS) and appends it to the table. Depending on the input format of the molecule the usage of some options is not possible. All grayed out options are not taken into account when the RDKit molecule gets generated, regardless if flagged or not.
Options
Advanced
Popular Successors
- RDKit Descriptor Calculation6 %
- RDKit Canon SMILES6 %
- RDKit Fingerprint5 %
- SDF Writer4 %
- RDKit To Molecule3 %
- RDKit Salt Stripper3 %
- RDKit Substructure Filter3 %
- RDKit Molecule Substructure Filter2 %
- Concatenate2 %
- Joiner2 %
- RDKit To InChI2 %
- Column Filter1 %
- RDKit Add Hs1 %
- Renderer to Image1 %
- RDKit Molecule to SVG< 1 %
Excel Writer (XLS)< 1 %- Column Resorter< 1 %
- RDKit Find Murcko Scaffolds< 1 %
Row Filter (deprecated)< 1 %- RDKit Generate Coords< 1 %
- Combinatorial Reaction Enumeration (beta)< 1 %
- RDKit R-Group Decomposition< 1 %
- RDKit One Component Reaction< 1 %
- RDKit Two Component Reaction< 1 %
RDKit Functional Group Filter< 1 %- RDKit From Molecule< 1 %
- Extract Table Dimension< 1 %
- OpenBabel< 1 %
- RDKit Remove Hs< 1 %
- Group Loop Start< 1 %
- Parallel Chunk Start< 1 %
- Molecular Properties< 1 %
Loop End< 1 %- Ungroup< 1 %
- Counter Generation< 1 %
- Similarity Search< 1 %
- Fingerprints< 1 %
- RDKit Aromatizer< 1 %
- RDKit Diversity Picker< 1 %
- RDKit Molecule Catalog Filter< 1 %
- RDKit Substructure Counter< 1 %
- Value Counter< 1 %
- MoSS MCSS Molecule Similarity< 1 %
- Substructure Matcher< 1 %
- Duplicate Row Filter< 1 %
- Nominal Value Row Splitter< 1 %
Column Rename< 1 %- RowID< 1 %
- Molecule Properties< 1 %
- Molecule Type Cast< 1 %
- Java Snippet Row Filter< 1 %
- Python Script (legacy)< 1 %
- 3D Viewer< 1 %
- RDKit Adjust Query Properties< 1 %
- RDKit Kekulizer< 1 %
- RDKit SDF Difference Checker< 1 %
- MDB Writer< 1 %
- Automated Matched Pairs< 1 %
CSV Writer< 1 %- Cell Splitter< 1 %
- String to Number< 1 %
- Reference Row Splitter< 1 %
- Pivot< 1 %
- Rule-based Row Splitter< 1 %
- IF Switch< 1 %
- SDF Extractor< 1 %
- Molfile Writer< 1 %
- Parallel Chunk End (multi port)< 1 %
- R Snippet< 1 %
- Data to Report (BIRT)< 1 %
- Connectivity< 1 %
- RDKit Add Conformers< 1 %
- RDKit MCS< 1 %
- RDKit Count-Based Fingerprint< 1 %
- Tautomer Generator< 1 %
- InChi< 1 %
- Standardizer< 1 %
- MMP Molecule Multi-cut Fragment (RDKit)< 1 %
- Polarizability< 1 %
- CSV Writer< 1 %
Loop End (2 ports)< 1 %- Loop End< 1 %
Row Splitter (deprecated)< 1 %- Partitioning< 1 %
- Missing Value< 1 %
- Row Sampling< 1 %
- Column Splitter< 1 %
- Excel Writer< 1 %
- Table View (JavaScript)< 1 %
- GET Request< 1 %
- Molecule to CDK< 1 %
- XLogP< 1 %
- RDKit Calculate Charges< 1 %
- RDKit Functional Group Filter< 1 %
- RDKit Molecule Fragmenter< 1 %
- RDKit Optimize Geometry< 1 %
RDKit Structure Normalizer< 1 %- Molecule Properties< 1 %
- Atom Replacer< 1 %
- Canonical SMILES< 1 %
- Murcko Scaffold< 1 %
- Valence Checker< 1 %
- AutoDock Vina< 1 %
- Speedy SMILES Possible Stereoisomer Count< 1 %
- Speedy SMILES De-salt< 1 %
- Speedy SMILES Convert to Scaffold< 1 %
- MMP Molecule Fragment (RDKit)< 1 %
- MolExporter< 1 %
MarvinSpace< 1 %- MolConverter< 1 %
- Fingerprint Similarity< 1 %
- Free-Wilson Matched Pairs< 1 %
- Variable to Table Column< 1 %
Table Writer< 1 %- Java Snippet< 1 %
- Loop End (Column Append)< 1 %
- Chunk Loop Start< 1 %
- Recursive Loop Start< 1 %
- MDS< 1 %
- Column Appender< 1 %
- Constant Value Column< 1 %
- Missing Value Column Filter< 1 %
- Reference Row Filter< 1 %
- GroupBy< 1 %
Joiner< 1 %- Table Manipulator< 1 %
- Sorter< 1 %
- String Manipulation< 1 %
- Rule-based Row Filter< 1 %
- Rule Engine< 1 %
- End IF< 1 %
- Scatter Plot (legacy)< 1 %
- Table View< 1 %
- Mol2 Writer< 1 %
- Parallel Chunk End< 1 %
- MoSS< 1 %
- Math Formula< 1 %
- Java Snippet (simple)< 1 %
- Java Snippet Row Splitter< 1 %
- Table Editor (JavaScript)< 1 %
Python Script (1⇒1)< 1 %- CDK to Molecule< 1 %
- 3D Coordinates< 1 %
- Lipinski's Rule-of-Five< 1 %
- SMARTS Query< 1 %
- Substructure Search< 1 %
- RDKit Chemical Transformation< 1 %
RDKit Fingerprint Writer< 1 %- RDKit Molecule Highlighting< 1 %
- RDKit From InChI< 1 %
- RDKit Interactive Table< 1 %
- RDKit From IUPAC< 1 %
- RDKit Molecule Extractor< 1 %
- RDKit Open 3D Alignment< 1 %
- RDKit RMSD Filter< 1 %
- Aromatizer< 1 %
- Reaction Automapper< 1 %
- Molecule Transformation (beta)< 1 %
- SDF Writer< 1 %
- Templated Conformer Generation (RDKit)< 1 %
- Expand Barcode< 1 %
Python Snippet< 1 %- Catch Errors (Data Ports)< 1 %
Database Reader< 1 %Random Forest Predictor< 1 %Cell Replacer< 1 %String To Number< 1 %- SDF Inserter< 1 %
- Bit Vector Distances< 1 %
Excel Writer (XLS)< 1 %- Multi Feature Inserter< 1 %
Python Script (2⇒1)< 1 %- Fingerprint Similarity< 1 %
- MCS Scaffold Finder< 1 %
- Standard Properties< 1 %
- Principal Moment of Intertia (PMI)-Derived Properties< 1 %
- Speedy SMILES Chiral Centre Count< 1 %
MMP Molecule Fragment (3rd Gen)< 1 %- logD< 1 %
- Standardizer< 1 %
- Table Writer< 1 %
- Column List Loop Start< 1 %
Generic Loop Start< 1 %Concatenate (Optional in)< 1 %- Column Combiner< 1 %
- Column Renamer (Dictionary)< 1 %
- Column to Grid< 1 %
- Reference Column Splitter< 1 %
- String Replacer< 1 %
Rule Engine< 1 %- Atom Signatures< 1 %
- 3D D-Similarity< 1 %
- Element Filter< 1 %
- RDKit SMILES Headers< 1 %
- CIR< 1 %
- Hydrogen Adder< 1 %
- Indigo Fingerprint< 1 %
- AutoDock 4< 1 %
- RMSD Conformer List Filter< 1 %
- Speedy SMILES Explicit Chirality Splitter< 1 %
- Speedy SMILES Remove p-block Metal-containing Molecules Splitter< 1 %
Loop End (3 ports)< 1 %- MMP Molecule Filter (RDKit)< 1 %
- SMARTSViewer< 1 %
- Number Formatter< 1 %
- MarvinView< 1 %
- Simple Search< 1 %
- ChemSpider< 1 %
Binary Objects to Files< 1 %Table Row to Variable< 1 %- Table Row to Variable< 1 %
Table Row To Variable Loop Start< 1 %Interval Loop Start< 1 %Recursive Loop Start< 1 %- Column Auto Type Cast< 1 %
Number To String< 1 %- String to SVG< 1 %
- Column Name Extractor< 1 %
- Cross Joiner< 1 %
- Normalizer< 1 %
RowID< 1 %- Numeric Row Splitter< 1 %
- Shuffle< 1 %
- Table Transposer< 1 %
CASE Switch Data (End)< 1 %- Scatter Matrix (legacy)< 1 %
Excel Sheet Appender (XLS)< 1 %- Column Selection (legacy)< 1 %
Python Script (1⇒1)< 1 %Python Script (2⇒1)< 1 %- Python View (legacy)< 1 %
Dumb Joiner< 1 %- Depiction< 1 %
- Component Combiner< 1 %
- Component Separator< 1 %
- Feature Remover< 1 %
- Hydrogen Remover< 1 %
- R-Group Decomposer< 1 %
- Reaction Splitter< 1 %
- Substructure Match Counter< 1 %
- ICon< 1 %
- Ligand-based Pharmacophore Creator< 1 %
- Fingerprint Similarity Calculator< 1 %
- SMILES Writer< 1 %
- MMFF94 Minimizer< 1 %
- Speedy SMILES Heavy Atom Count (HAC)< 1 %
- Speedy SMILES Remove Multicomponent molecules Splitter< 1 %
- Speedy SMILES Enumerate Stereoisomers< 1 %
- Speedy SMILES Invert Stereochemistry< 1 %
- Fingerprint FOLD< 1 %
- MMP Molecule Splitter (RDKit)< 1 %
- MMP Show Cuttable Bonds (RDKit)< 1 %
MMP Molecule Multi-cut Fragment (3rd Gen)< 1 %- Benchmark Start< 1 %
Open in Python< 1 %- Open in Python< 1 %
- R Snippet< 1 %
- Advanced MolConverter< 1 %
- Bemis-Murcko< 1 %
- Chemical Terms< 1 %
- Get Atom Selection< 1 %
- MCS< 1 %
- MolSearch< 1 %
- Aqueous Solubility< 1 %
- Sphere Exclusion< 1 %
- Structure Checker< 1 %
- Ward< 1 %
- 2D/3D Scatterplot< 1 %
- Split Collection Column< 1 %
- Binary Objects to PNGs< 1 %
Variable to Table Column< 1 %- Inject Variables (Data)< 1 %
Image Writer (Table Column)< 1 %- Table Creator< 1 %
- Java Edit Variable< 1 %
- Feature Selection Loop Start (1:1)< 1 %
Loop End (Column Append)< 1 %Counting Loop Start< 1 %- Hierarchical Clustering< 1 %
- k-Means< 1 %
- Linear Regression Learner< 1 %
- PCA< 1 %
- Create Bit Vector< 1 %
- Expand Bit Vector< 1 %
- Number to String< 1 %
- Column Aggregator< 1 %
Column Appender< 1 %- Column Merger< 1 %
- Domain Calculator< 1 %
- Reference Column Filter< 1 %
- Filter Apply< 1 %
- Nominal Value Row Filter< 1 %
- Row Filter (Labs)< 1 %
- Missing Value (Apply)< 1 %
- Set Operator< 1 %
- String Manipulation (Variable)< 1 %
Similarity Search< 1 %- Statistics< 1 %
Merge Variables< 1 %- Histogram (legacy)< 1 %
- Color Manager< 1 %
- Interactive Table (legacy)< 1 %
- Smiles Directory Writer< 1 %
- DB Writer< 1 %
Distance Matrix Calculate< 1 %- Distance Matrix Calculate< 1 %
- Parallel Coordinates Plot (JavaScript)< 1 %
Table to HTML< 1 %- Table to PDF (legacy)< 1 %
Table to PDF< 1 %- DL4J Feedforward Predictor (Classification) (legacy)< 1 %
- Scatter Plot (JFreeChart)< 1 %
- External Tool (Labs)< 1 %
- Column Filter (legacy)< 1 %
- Heatmap (JavaScript)< 1 %
- Tile View (JavaScript)< 1 %
- JSON Path< 1 %
- R Learner< 1 %
- 2D Coordinates< 1 %
- Fingerprint Similarity< 1 %
- Hydrogen Manipulator< 1 %
- RDKit R-Group Decomposition (deprecated)< 1 %
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Workflows
_01_ChemicalLibraryEnumerationKNIME Hub- (3D) Fragment library design workflowKNIME Hub
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