Generates hashed bit-based fingerprints for an input RDKit Mol column and appends them to the table. Several fingerprint types are available. Not all settings are used for each type. Settings that are not supported by a fingerprint type will be disabled/hidden and will have no effect. The settings a fingerprint gets generated with are made available as column properties and can be visualized with the RDKit Interactive View Node.
Options
Advanced
Popular Predecessors
- RDKit From Molecule7 %
- Molecule Type Cast6 %
- SDF Reader3 %
Row Filter (deprecated)3 %CSV Reader2 %- RDKit Canon SMILES2 %
- Joiner2 %
- Concatenate2 %
- RDKit Descriptor Calculation2 %
- Duplicate Row Filter2 %
- Column Filter1 %
- RDKit Salt Stripper1 %
- RDKit To Molecule1 %
- Table Row to Variable Loop Start1 %
Row Splitter (deprecated)< 1 %Column Rename< 1 %- RDKit Substructure Filter< 1 %
- Row Sampling< 1 %
File Reader< 1 %Table Row To Variable Loop Start< 1 %- OpenBabel< 1 %
- Table Creator< 1 %
- Missing Value< 1 %
- RDKit Molecule Extractor< 1 %
- RDKit Find Murcko Scaffolds< 1 %
- Number to String< 1 %
- Column Resorter< 1 %
- RDKit One Component Reaction< 1 %
- Value Counter< 1 %
- Advanced MolConverter< 1 %
- Ungroup< 1 %
- Smiles Directory Reader< 1 %
- Java Snippet Row Splitter< 1 %
- Parameter Optimization Loop Start< 1 %
Cell Replacer< 1 %- Reference Row Filter< 1 %
- Reference Row Splitter< 1 %
- RowID< 1 %
- Rule-based Row Splitter< 1 %
- RDKit Remove Hs< 1 %
- CSV Reader< 1 %
- Renderer to Image< 1 %
- Table Reader< 1 %
- MarvinSketch< 1 %
- Column Merger< 1 %
- Cross Joiner< 1 %
- HiLite Row Splitter< 1 %
- Sorter< 1 %
- Math Formula< 1 %
- RDKit Aromatizer< 1 %
- RDKit Fingerprint< 1 %
- RDKit RMSD Filter< 1 %
- Group Loop Start< 1 %
- Expand Bit Vector< 1 %
- Missing Value Column Filter< 1 %
- Color Manager< 1 %
- String to Number< 1 %
- MolConverter< 1 %
- GroupBy< 1 %
- Rule Engine< 1 %
- Mol2 Reader< 1 %
- Counter Generation< 1 %
RDKit Functional Group Filter< 1 %- RDKit From IUPAC< 1 %
- RDKit To InChI< 1 %
- PCA< 1 %
- Domain Calculator< 1 %
- Numeric Outliers< 1 %
- Column Selection Configuration< 1 %
- Table Row to Variable< 1 %
- File Reader (Complex Format)< 1 %
- Capture Workflow Start< 1 %
- Excel Reader< 1 %
- Load Local Mol Files< 1 %
- MolImporter< 1 %
Loop End< 1 %- Chunk Loop Start< 1 %
- Constant Value Column< 1 %
Joiner< 1 %- Partitioning< 1 %
- Rule-based Row Filter< 1 %
- Similarity Search< 1 %
- Java Snippet (simple)< 1 %
- Molecule to CDK< 1 %
- Fingerprints< 1 %
- RDKit Add Hs< 1 %
- RDKit From InChI< 1 %
- RDKit Molecule Substructure Filter< 1 %
- RDKit Molecule Fragmenter< 1 %
- RDKit Count-Based Fingerprint< 1 %
RDKit Structure Normalizer< 1 %Read MDB< 1 %- Speedy SMILES De-salt< 1 %
- Nominal Value Row Splitter< 1 %
- Normalizer< 1 %
- Shuffle< 1 %
- Molfile Reader< 1 %
- Parallel Chunk Start< 1 %
- Empty Table Creator< 1 %
- String Input (legacy)< 1 %
- Lipinski's Rule-of-Five< 1 %
- Structure Sketcher< 1 %
- RDKit Generate Coords< 1 %
- RDKit Diversity Picker< 1 %
- RDKit Kekulizer< 1 %
- RDKit Molecule Catalog Filter< 1 %
- RDKit Optimize Geometry< 1 %
- RDKit SMILES Headers< 1 %
- Canonical SMILES< 1 %
- Standardizer< 1 %
- File Reader< 1 %
- Counting Loop Start< 1 %
- ROC Curve (JavaScript)< 1 %
- Table Column to Variable< 1 %
- Cell Splitter< 1 %
- CSV Writer< 1 %
- Standardizer< 1 %
- Create Bit Vector< 1 %
- Java Snippet Row Filter< 1 %
- Substructure Search< 1 %
- Load SD-Files (SDF)< 1 %
- PDB Property Extractor< 1 %
Table Column to Variable< 1 %Concatenate (Optional in)< 1 %- Numeric Row Splitter< 1 %
- Value Selection (legacy)< 1 %
- Linear Regression Learner< 1 %
- Workflow Service Input< 1 %
Table Reader< 1 %- Java Edit Variable< 1 %
- Tautomer Generator< 1 %
- Fingerprint Similarity< 1 %
- ChemSpider< 1 %
- Numeric Binner< 1 %
- Column Auto Type Cast< 1 %
Excel Reader (XLS)< 1 %Excel Reader (XLS)< 1 %Column Filter Configuration< 1 %- Integer Configuration< 1 %
- Column Selection (legacy)< 1 %
RDKit Fingerprint Reader< 1 %- Duplicate Remover< 1 %
Interval Loop Start< 1 %- Number to String (PMML)< 1 %
- Random Label Assigner< 1 %
- Python Script (legacy)< 1 %
- CDK to Molecule< 1 %
- Structure Checker< 1 %
- Automated Matched Pairs< 1 %
Generic Loop Start< 1 %- Random Forest Predictor< 1 %
String To Number< 1 %Column Appender< 1 %- String Manipulation< 1 %
- String Manipulation (Variable)< 1 %
- Molecular Properties< 1 %
- RDKit Interactive Table< 1 %
- Dearomatizer< 1 %
- Indigo Fingerprint< 1 %
- Murcko Scaffold< 1 %
- Reaction Splitter< 1 %
- Substructure Matcher< 1 %
- Weight Splitter< 1 %
IF Switch (Flow Variable Value)< 1 %Flow Variable IF Switch (Flow Variable Value)< 1 %- MMP Molecule Fragment (RDKit)< 1 %
- Benchmark Start< 1 %
- Fingerprint Similarity< 1 %
Table Row to Variable< 1 %- Feature Selection Loop Start (1:1)< 1 %
Recursive Loop Start< 1 %- X-Partitioner< 1 %
- Expand Byte Vector< 1 %
Number To String< 1 %- Column Aggregator< 1 %
- Column Splitter< 1 %
- Rule Engine Variable< 1 %
CASE Switch Variable (Start)< 1 %- SDF Extractor< 1 %
- SDF Stripper< 1 %
- MoSS MCSS Molecule Similarity< 1 %
- Scatter Plot (JavaScript)< 1 %
- XLogP< 1 %
- RDKit Calculate Charges< 1 %
- Speedy SMILES Heavy Atom Count (HAC)< 1 %
- Fingerprint CONCATENATE< 1 %
- Create Collection Column< 1 %
- Column Appender< 1 %
- Active-Site Ligand Extractor< 1 %
- SDF Reader< 1 %
- Fingerprint to Binary String< 1 %
Recursive Loop End< 1 %Recursive Loop Start (2 ports)< 1 %- Correlation Filter< 1 %
- Filter Apply< 1 %
- Parallel Chunk End< 1 %
Excel Reader (XLS)< 1 %- Column Filter (legacy)< 1 %
Python Script (2⇒1)< 1 %- R Snippet< 1 %
- Fingerprint Similarity< 1 %
- Sugar Remover< 1 %
- RDKit Substructure Counter< 1 %
- Fingerprint Calculator< 1 %
- Standard Properties< 1 %
- Domain - Similarity< 1 %
PMI Calculation< 1 %- Speedy SMILES Convert to Scaffold< 1 %
- Fingerprint to Counts List< 1 %
- Range Filter< 1 %
- Huckel Analysis< 1 %
- Read Images< 1 %
- Java Snippet< 1 %
- Loop End (Column Append)< 1 %
- k-Means< 1 %
Scorer< 1 %- PCA Apply< 1 %
- Auto-Binner< 1 %
- Column Combiner< 1 %
- Column Renamer (Dictionary)< 1 %
- Column Rename (Regex)< 1 %
- Equal Size Sampling< 1 %
- Nominal Value Row Filter< 1 %
- Missing Value (Apply)< 1 %
Number To String (PMML)< 1 %- String Replacer< 1 %
CASE Switch Data (End)< 1 %- Cache< 1 %
- Math Formula (Variable)< 1 %
- Molecule String Input (legacy)< 1 %
Read Excel Sheet Names (XLS)< 1 %- Oscar Tagger< 1 %
- Single Selection Configuration< 1 %
- Integer Input (legacy)< 1 %
- Single Selection (legacy)< 1 %
Python Script (1⇒1)< 1 %- Python Source (legacy)< 1 %
- Python Edit Variable (legacy)< 1 %
- Row Splitter (col+)< 1 %
- Remove Empty Rows< 1 %
- Connectivity< 1 %
- Hydrogen Manipulator< 1 %
- RDKit Add Conformers< 1 %
- RDKit Adjust Query Properties< 1 %
- RDKit Chemical Transformation< 1 %
- RDKit MCS< 1 %
- RDKit Two Component Reaction< 1 %
Read PDB< 1 %- Component Combiner< 1 %
- Organic Splitter< 1 %
- Ligand-based Pharmacophore Creator< 1 %
- Principal Moment of Intertia (PMI)-Derived Properties< 1 %
- Speedy SMILES Charge Count< 1 %
- Speedy SMILES Ring Count< 1 %
- Speedy SMILES Clean '.' non-bonds< 1 %
- Fingerprint From Set Bits list< 1 %
- Fingerprint to String< 1 %
- Fragments to MMPs< 1 %
- logP< 1 %
- pKa< 1 %
- Breakpoint< 1 %
- Reference Column Filter< 1 %
- Low Variance Filter< 1 %
- Empty Table Switch< 1 %
- Merge Variables< 1 %
- Rxn/RD Reader< 1 %
- DB Reader< 1 %
- Math Formula (Multi Column)< 1 %
- List Box Configuration< 1 %
- String Configuration< 1 %
- Single Selection Widget< 1 %
- JSON to Table< 1 %
- RDKit Open 3D Alignment< 1 %
Views
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Workflows
(3D) Fragment library design workflowKNIME Hub- 00_SetupKNIME Hub
- 00_Setup workflowKNIME Hub
- 00_Setup workflowKNIME Hub
- 01_ClusteringKNIME Hub
- Show all 189 workflows
Links
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Developers
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