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 Molecule4 %
- Molecule Type Cast3 %
CSV Reader3 %Row Filter (deprecated)2 %- Ligands Overview Retriever1 %
- SDF Reader1 %
- Table Row to Variable Loop Start1 %
- Concatenate1 %
- Row Sampler1 %
File Reader1 %Table Row To Variable Loop Start1 %- RDKit Canon SMILES1 %
- Structure Sketcher1 %
- Missing Value< 1 %
- RDKit Molecule Extractor< 1 %
- RDKit Substructure Filter< 1 %
- RDKit One Component Reaction< 1 %
- Value Counter< 1 %
- Advanced MolConverter< 1 %
- Ungroup< 1 %
- Smiles Directory Reader< 1 %
- Java Snippet Row Splitter< 1 %
- Group Loop Start< 1 %
- Parameter Optimization Loop Start< 1 %
Column Rename< 1 %Cell Replacer< 1 %- Rule-based Row Splitter< 1 %
- OpenBabel< 1 %
- RDKit Remove Hs< 1 %
- Column Resorter< 1 %
- Renderer to Image< 1 %
- Table Reader< 1 %
- Column Merger< 1 %
- Cross Joiner< 1 %
- HiLite Row Splitter< 1 %
- RDKit Aromatizer< 1 %
- RDKit Fingerprint< 1 %
- RDKit RMSD Filter< 1 %
- Expand Bit Vector< 1 %
- Duplicate Row Filter< 1 %
- Missing Value Column Filter< 1 %
- Color Manager< 1 %
- String to Number< 1 %
- MolConverter< 1 %
- Column Filter< 1 %
- Mol2 Reader< 1 %
- Counter Generation< 1 %
RDKit Functional Group Filter< 1 %- RDKit From IUPAC< 1 %
- RDKit To InChI< 1 %
- PCA< 1 %
- Number to String< 1 %
- Domain Calculator< 1 %
- Numeric Outliers< 1 %
- Column Selection Configuration< 1 %
- Table Row to Variable< 1 %
- File Reader (Complex Format)< 1 %
- Joiner< 1 %
- Capture Workflow Start< 1 %
- Load Local Mol Files< 1 %
- MolImporter< 1 %
- MarvinSketch< 1 %
- Table Creator< 1 %
Loop End< 1 %- Chunk Loop Start< 1 %
Constant Value Column< 1 %Row Splitter (deprecated)< 1 %- Reference Row Filter< 1 %
- Reference Row Splitter< 1 %
- GroupBy< 1 %
Joiner< 1 %- Table Partitioner< 1 %
- RowID< 1 %
- Sorter< 1 %
- Rule-based Row Filter< 1 %
- Rule Engine< 1 %
- Similarity Search< 1 %
- Math Formula< 1 %
- Java Snippet (simple)< 1 %
- Molecule to CDK< 1 %
- Fingerprints< 1 %
- RDKit Add Hs< 1 %
- RDKit Descriptor Calculation< 1 %
- RDKit From InChI< 1 %
- RDKit Molecule Substructure Filter< 1 %
- RDKit Molecule Fragmenter< 1 %
- RDKit Find Murcko Scaffolds< 1 %
- RDKit Count-Based Fingerprint< 1 %
- RDKit To Molecule< 1 %
- RDKit Salt Stripper< 1 %
RDKit Structure Normalizer< 1 %Read MDB< 1 %- Speedy SMILES De-salt< 1 %
- CSV Reader< 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 %
- 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 %
- Excel Reader< 1 %
- ROC Curve (JavaScript) (legacy)< 1 %
- Table Column to Variable< 1 %
- Cell Splitter< 1 %
- CSV Writer< 1 %
- Speedy SMILES Strip Stereochemistry< 1 %
- RDKit Structure Normalizer< 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 Input< 1 %
Table Reader< 1 %- Java Edit Variable< 1 %
- Tautomer Generator< 1 %
- Fingerprint Similarity< 1 %
ChemSpider (deprecated)< 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 %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) (legacy)< 1 %
- XLogP< 1 %
- RDKit Calculate Charges< 1 %
- Speedy SMILES Heavy Atom Count (HAC)< 1 %
- Fingerprint CONCATENATE< 1 %
- Columns to Collection< 1 %
- Column Appender< 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 %
- 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 (deprecated)< 1 %Scorer< 1 %- PCA Apply< 1 %
Auto-Binner< 1 %- Column Combiner< 1 %
- Column Renamer (Dictionary)< 1 %
- Column Name Replacer< 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 %
- 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 (legacy)< 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 workflow v1.1KNIME Hub- 00_SetupKNIME Hub
- 00_Setup workflowKNIME Hub
- 00_Setup workflowKNIME Hub
- 01_ClusteringKNIME Hub
- Show all 235 workflows
Links
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