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 Successors
- Fingerprint Similarity8 %
- Similarity Search6 %
- Expand Bit Vector6 %
- Joiner3 %
- Distance Matrix Calculate2 %
- Fingerprint Similarity1 %
Row Filter (deprecated)1 %- RDKit Descriptor Calculation1 %
- Column Filter1 %
Row Splitter (deprecated)1 %Fingerprint Properties1 %- Partitioning1 %
- RDKit Diversity Picker1 %
- Excel Writer< 1 %
- Math Formula< 1 %
Excel Writer (XLS)< 1 %Python Script (1⇒1)< 1 %Distance Matrix Calculate< 1 %- Fingerprints Expander< 1 %
- CSV Writer< 1 %
Column Appender< 1 %- RDKit Molecule Highlighting< 1 %
- Automated Matched Pairs< 1 %
Tree Ensemble Predictor< 1 %- Hierarchical Cluster Assigner< 1 %
- Random Forest Learner< 1 %
- Random Forest Learner (Regression)< 1 %
Random Forest Predictor< 1 %- Column Resorter< 1 %
Column Rename< 1 %- Similarity Calculator< 1 %
PCA< 1 %- PCA< 1 %
- Column Appender< 1 %
- Matrix Distance< 1 %
- MoSS MCSS Molecule Similarity< 1 %
- Python Script (legacy)< 1 %
- Fingerprint Similarity< 1 %
- Fingerprint CONCATENATE< 1 %
- Hierarchical Clustering (DistMatrix)< 1 %
- Hierarchical Cluster Assigner (local)< 1 %
Concatenate (Optional in)< 1 %- Duplicate Row Filter< 1 %
- Reference Row Filter< 1 %
- Missing Value< 1 %
- Reference Column Resorter< 1 %
- Row Sampling< 1 %
- Sorter< 1 %
- RDKit Interactive Table< 1 %
- RDKit Fingerprint< 1 %
- Fingerprint to Set Bits List< 1 %
- Fingerprint AND< 1 %
- MolConverter< 1 %
- Hierarchical Cluster View< 1 %
- Decision Tree Learner< 1 %
K Nearest Neighbor< 1 %- Concatenate< 1 %
- Cell Splitter< 1 %
- Constant Value Column Filter< 1 %
- Rule Engine< 1 %
- Capture Workflow End< 1 %
- Molecule Type Cast< 1 %
- SDF Writer< 1 %
- Parallel Chunk End< 1 %
- k-Medoids< 1 %
- Assign Partition< 1 %
- XGBoost Predictor< 1 %
- 3D Coordinates< 1 %
- RDKit Generate Coords< 1 %
RDKit Fingerprint Writer< 1 %RDKit Functional Group Filter< 1 %- RDKit From Molecule< 1 %
- RDKit Find Murcko Scaffolds< 1 %
- Indigo Fingerprint< 1 %
- Fingerprint to Binary String< 1 %
- Fingerprint to String< 1 %
- Cardinality< 1 %
- Total Count< 1 %
- Table Row to Variable< 1 %
Loop End< 1 %- Chunk Loop Start< 1 %
- X-Partitioner< 1 %
- Hierarchical Clustering< 1 %
- k-Means< 1 %
PCA Compute< 1 %- Linear Regression Learner< 1 %
- PCA Compute< 1 %
- Random Forest Predictor< 1 %
- Random Forest Predictor (Regression)< 1 %
- Distance Matrix Pair Extractor< 1 %
- Numeric Binner< 1 %
- Create Bit Vector< 1 %
- Number to String< 1 %
- Column Aggregator< 1 %
- Reference Row Splitter< 1 %
- GroupBy< 1 %
Joiner< 1 %- Normalizer< 1 %
- RowID< 1 %
- Shuffle< 1 %
- Ungroup< 1 %
- Renderer to Image< 1 %
- Numeric Outliers< 1 %
- Color Manager< 1 %
- Interactive Table (legacy)< 1 %
- Fingerprint Bayesian Learner< 1 %
- Fingerprint Bayesian Predictor< 1 %
- Bit Vector Distances< 1 %
- Math Formula (Multi Column)< 1 %
- t-SNE (L. Jonsson)< 1 %
- Multi Feature Inserter< 1 %
- Date&Time-based Row Filter< 1 %
- Fingerprints< 1 %
- Substructure Search< 1 %
- RDKit Add Conformers< 1 %
- RDKit Canon SMILES< 1 %
- RDKit Molecule Substructure Filter< 1 %
- RDKit Molecule Fragmenter< 1 %
- RDKit Count-Based Fingerprint< 1 %
- RDKit To Molecule< 1 %
- Molecule Properties< 1 %
- Fingerprint Similarity Calculator< 1 %
- MMP Molecule Fragment (RDKit)< 1 %
- Chemical Fingerprint< 1 %
CSV Writer< 1 %- Group Loop Start< 1 %
- SVM Learner< 1 %
Random Forest Predictor (Regression)< 1 %Tree Ensemble Learner< 1 %- Low Variance Filter< 1 %
- Column Splitter< 1 %
- 2D Coordinates< 1 %
- Substructure Matcher< 1 %
- Fingerprint Calculator< 1 %
- Fingerprint XOR< 1 %
- Free-Wilson Matched Pairs< 1 %
- Binary Objects to Strings< 1 %
- Recursive Loop Start< 1 %
- Gradient Boosted Trees Learner< 1 %
- Expand Byte Vector< 1 %
- Missing Value Column Filter< 1 %
- Rule-based Row Splitter< 1 %
XLS Writer< 1 %- Java Snippet Row Splitter< 1 %
- Table View (JavaScript)< 1 %
XGBoost Linear Ensemble Learner (Regression)< 1 %- Remove Empty Rows< 1 %
- RDKit Calculate Charges< 1 %
- RDKit MCS< 1 %
RDKit Structure Normalizer< 1 %- MCS Scaffold Finder< 1 %
- Speedy SMILES Heavy Atom Count (HAC)< 1 %
- Advanced MolConverter< 1 %
- ECFP/FCFP< 1 %
- LibraryMCS< 1 %
- Maccs Fingerprint< 1 %
- Sphere Exclusion< 1 %
- 2D/3D Scatterplot< 1 %
- Pareto Ranking< 1 %
- Split Collection Column< 1 %
Table Row To Variable Loop Start< 1 %- Table Writer< 1 %
Interval Loop Start< 1 %- Column List Loop Start< 1 %
- PNN Predictor< 1 %
- Cluster Assigner< 1 %
- DBSCAN< 1 %
Random Forest Learner (Regression)< 1 %- Gradient Boosted Trees Predictor< 1 %
- Gradient Boosted Trees Predictor (Regression)< 1 %
- Tree Ensemble Predictor (Regression)< 1 %
Random Forest Learner< 1 %Cell Replacer< 1 %- Cell Splitter By Position< 1 %
String To Number< 1 %- Column Name Extractor< 1 %
- Column Rename (Regex)< 1 %
- Linear Correlation< 1 %
- Cross Joiner< 1 %
- Nominal Value Row Filter< 1 %
- Normalizer (Apply)< 1 %
- Value Counter< 1 %
- Rule-based Row Filter< 1 %
- Statistics< 1 %
- End IF< 1 %
- Scatter Plot (legacy)< 1 %
- Counter Generation< 1 %
- Numeric Distances< 1 %
- OpenBabel< 1 %
- Scatter Plot (JFreeChart)< 1 %
- Java Snippet (simple)< 1 %
- Hierarchy Extractor< 1 %
Python Script (1⇒1)< 1 %- String to Date&Time< 1 %
- Molecule to CDK< 1 %
- Molecular Properties< 1 %
- SMARTS Query< 1 %
- RDKit From InChI< 1 %
- RDKit Molecule Catalog Filter< 1 %
- RDKit R-Group Decomposition (deprecated)< 1 %
- RDKit Substructure Filter< 1 %
- Gaussian< 1 %
- Murcko Scaffold< 1 %
- Substructure Match Counter< 1 %
- Fingerprint Clustering< 1 %
- Domain - Similarity< 1 %
- Model Acceptability Criteria< 1 %
- Templated Conformer Generation (RDKit)< 1 %
- PMI Triangle Scatter Plot< 1 %
- Speedy SMILES Remove d-Block Metal-containing Molecules Filter< 1 %
- Speedy SMILES Clean Charges< 1 %
- Fingerprint From Counts list< 1 %
- Fingerprint From Set Bits list< 1 %
- Fingerprint to Counts List< 1 %
- Fingerprint FOLD< 1 %
- Fingerprint INTERSECTS< 1 %
- Fingerprint MAX< 1 %
- Fingerprint OR< 1 %
- MMP Molecule Filter (RDKit)< 1 %
- Apply Transforms (RDKit) (Experimental)< 1 %
- Benchmark Start (Flow Variable)< 1 %
- Benchmark Start< 1 %
- PDB Sequence Extractor< 1 %
- Chemical Terms< 1 %
- Geometrical Descriptors< 1 %
- Huckel Analysis< 1 %
- MolSimilarity< 1 %
- Pharmacophore Fingerprint< 1 %
- R-group Decomposition< 1 %
- Standardizer< 1 %
- MarvinView< 1 %
- ChemSpider< 1 %
- Active Learning Loop End< 1 %
- PNGs to Binary Objects< 1 %
- Inject Variables (Data)< 1 %
Variable to Table Row< 1 %- ARFF Writer< 1 %
Database Writer< 1 %Model Reader< 1 %Table Writer< 1 %- Java Snippet< 1 %
- Feature Selection Loop Start (1:1)< 1 %
- Loop End (Column Append)< 1 %
Counting Loop Start< 1 %- Generic Loop Start< 1 %
Recursive Loop Start (2 ports)< 1 %Recursive Loop Start< 1 %Variable Loop End< 1 %Naive Bayes Predictor< 1 %- Fuzzy c-Means< 1 %
- Decision Tree Predictor< 1 %
- K Nearest Neighbor< 1 %
- MDS (DistMatrix)< 1 %
- MDS< 1 %
- OPTICS Cluster Assigner< 1 %
PCA Apply< 1 %- Logistic Regression Predictor< 1 %
- SMOTE< 1 %
- PCA Apply< 1 %
Gradient Boosted Trees Predictor< 1 %- Tree Ensemble Learner (Regression)< 1 %
- Simple Regression Tree Predictor< 1 %
- Auto-Binner< 1 %
- Bootstrap Sampling< 1 %
- Category to Number< 1 %
Number To String< 1 %- String to Number< 1 %
- Lag Column< 1 %
- One to Many< 1 %
- Constant Value Column< 1 %
- Equal Size Sampling< 1 %
- Extract Missing Value Cause< 1 %
Column Filter< 1 %- Nominal Value Row Splitter< 1 %
Normalizer< 1 %Number To String (PMML)< 1 %- String Splitter (Regex)< 1 %
- Numeric Row Splitter< 1 %
- Set Operator< 1 %
- String Manipulation< 1 %
- String Replacer< 1 %
- Rule-based Row Filter (Dictionary)< 1 %
- Timer Info< 1 %
- Histogram (legacy)< 1 %
Color Appender< 1 %- Save Workflow< 1 %
- Table to Spark< 1 %
- SDF Inserter< 1 %
- Parallel Chunk Start< 1 %
- Random Label Assigner< 1 %
- Distance Matrix Writer< 1 %
DL Network Executor< 1 %- Keras Network Learner< 1 %
- DL Python Network Creator< 1 %
- Violin Plot (Plotly)< 1 %
- Table to PDF (legacy)< 1 %
- MoSS< 1 %
- DL4J Feedforward Learner (Regression) (legacy)< 1 %
- Table to H2O< 1 %
- Java Snippet Row Filter< 1 %
- Column Filter (legacy)< 1 %
- Scatter Plot (JavaScript)< 1 %
- Tile View (JavaScript)< 1 %
- Binary Classification Inspector< 1 %
- Score Erosion< 1 %
Python Learner< 1 %- R Snippet< 1 %
- XLogP< 1 %
- 3D Viewer< 1 %
- RDKit Chemical Transformation< 1 %
- RDKit Molecule Extractor< 1 %
- RDKit To InChI< 1 %
- RDKit R-Group Decomposition< 1 %
- RDKit RMSD Filter< 1 %
- RDKit Salt Stripper< 1 %
- RDKit SMILES Headers< 1 %
- RDKit Substructure Counter< 1 %
- RDKit Two Component Reaction< 1 %
Views
- This node has no views
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
- No links available
Developers
You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.