Creates a new column containing the minimum, maximum or average Tanimoto similarity coefficient for the fingerprints in the first input table against the second input table. The computations are based on the CDK toolkit. For the minimum and maximum option an additional column is appended to the table containing the row id reference. If the similarity ties, the result will either be returned as pipe-delimited string (string return) or as collection cell (collection return).
Options
Popular Successors
- 2D/3D Scatterplot2 %
- Excel Writer2 %
- CDK to Molecule2 %
- MarvinView1 %
- Sorter1 %
Variable to Table Column1 %Loop End1 %- Hierarchical Clustering1 %
- Column Filter1 %
- Reference Row Splitter1 %
- Rank1 %
- Molecular Properties1 %
- RDKit From Molecule1 %
- GroupBy1 %
- Numeric Row Splitter1 %
- Column Filter (legacy)1 %
- Cross Joiner1 %
- Joiner1 %
- Rule-based Row Splitter1 %
- k-Medoids1 %
XLS Writer1 %- Fingerprint Similarity< 1 %
Table Writer< 1 %- Concatenate< 1 %
Row Filter (deprecated)< 1 %- Rule Engine< 1 %
Table to PDF< 1 %- Heatmap (JavaScript) (legacy)< 1 %
- Scatter Plot (JavaScript) (legacy)< 1 %
- RDKit Descriptor Calculation< 1 %
- Fingerprint Similarity< 1 %
- Split Collection Column< 1 %
- CSV Writer< 1 %
- Loop End< 1 %
- Loop End (Column Append)< 1 %
- Hierarchical Clustering (DistMatrix)< 1 %
k-Means (deprecated)< 1 %- PCA< 1 %
- Expand Bit Vector< 1 %
Cell Splitter< 1 %- Cell Splitter< 1 %
- String to Number< 1 %
Row Splitter (deprecated)< 1 %- Reference Row Filter< 1 %
Joiner< 1 %- Pivot< 1 %
Column Rename< 1 %- RowID< 1 %
- Ungroup< 1 %
- Rule-based Row Filter< 1 %
- Scatter Matrix (legacy)< 1 %
- Interactive Table (legacy)< 1 %
- Heatmap< 1 %
- SDF Writer< 1 %
- Bit Vector Distances< 1 %
- Matrix Distance< 1 %
- Distance Matrix Calculate< 1 %
- Similarity Search< 1 %
- Math Formula< 1 %
- HeatMap (JFreeChart)< 1 %
Excel Writer (XLS)< 1 %- Data to Report (BIRT)< 1 %
- XLogP< 1 %
- Fingerprints< 1 %
- Fingerprint Similarity< 1 %
- Create Bit Vector< 1 %
Column Appender< 1 %- Linear Correlation< 1 %
- Value Counter< 1 %
Python Script (1⇒1)< 1 %- Connectivity< 1 %
- Lipinski's Rule-of-Five< 1 %
- Symmetry< 1 %
- RDKit Interactive Table< 1 %
- Fingerprint From Counts list< 1 %
- Fingerprint to String< 1 %
- Fingerprints Expander< 1 %
Scorer< 1 %- Numeric Binner< 1 %
- Column Combiner< 1 %
Column Splitter< 1 %- Renderer to Image< 1 %
- IF Switch< 1 %
- Histogram (legacy)< 1 %
- Scatter Plot (legacy)< 1 %
- Fingerprint Bayesian Predictor< 1 %
- Distance Matrix Writer< 1 %
- JPython Function (Legacy)< 1 %
Dumb Joiner< 1 %- SMARTS Query< 1 %
- RDKit Find Murcko Scaffolds< 1 %
- Indigo Fingerprint< 1 %
- Plate Heatmap Viewer< 1 %
- Maccs Fingerprint< 1 %
- MolConverter< 1 %
- Java Snippet< 1 %
Recursive Loop End< 1 %- MDS (DistMatrix)< 1 %
Cell Replacer< 1 %- Column Name Replacer< 1 %
- Interactive HiLite Collector< 1 %
- Normalizer< 1 %
- Top k Row Filter< 1 %
- Interactive Histogram (legacy)< 1 %
- Color Manager< 1 %
- Smiles Directory Writer< 1 %
- Fingerprint Bayesian Learner< 1 %
- MoSS MCSS Molecule Similarity< 1 %
- DL4J Feedforward Learner (Classification) (legacy)< 1 %
Python Script (1⇒1)< 1 %- Moving Average< 1 %
- 3D D-Similarity< 1 %
- Element Filter< 1 %
- Substructure Search< 1 %
- RDKit To InChI< 1 %
- CIR< 1 %
- Canonical SMILES< 1 %
- Fingerprint INTERSECTS< 1 %
- 1D Kernel Density Plot< 1 %
- Range Filter< 1 %
- Chemical Terms< 1 %
- MolExporter< 1 %
- Virtual Screening Metrics< 1 %
- Binary Objects to Strings< 1 %
Table Row To Variable Loop Start< 1 %Image Writer (Table Column)< 1 %CSV Writer< 1 %Loop End (2 ports)< 1 %- Hierarchical Cluster Assigner (local)< 1 %
- Hierarchical Cluster Assigner< 1 %
PCA Compute< 1 %PCA< 1 %- SMOTE< 1 %
- PCA Compute< 1 %
- Tree Ensemble Learner (Regression)< 1 %
- Random Forest Learner (Regression)< 1 %
- Distance Matrix Pair Extractor< 1 %
- Expand Byte Vector< 1 %
Number To String< 1 %- Number to String< 1 %
Constant Value Column< 1 %- Duplicate Row Filter< 1 %
- Reference Column Filter< 1 %
- Constant Value Column Filter< 1 %
- Key-Collection HiLite Translator< 1 %
- Table Manipulator< 1 %
- Table Partitioner< 1 %
- Column Filter (PMML)< 1 %
- Missing Value< 1 %
- XML to PMML< 1 %
- String Splitter (Regex)< 1 %
- Row Sampler< 1 %
- String Manipulation< 1 %
- String Replacer< 1 %
- Linear Discriminant Analysis< 1 %
- Statistics< 1 %
- Cache< 1 %
- Conditional Box Plot (legacy)< 1 %
- Molecule Type Cast< 1 %
- Numeric Distances< 1 %
Table to HTML< 1 %- OpenBabel< 1 %
- Math Formula (Variable)< 1 %
- Histogram Chart (JFreeChart)< 1 %
Excel Writer (XLS)< 1 %- Java Snippet (simple)< 1 %
- Table View (JavaScript) (legacy)< 1 %
- ROC Curve (JavaScript) (legacy)< 1 %
- Object Inserter< 1 %
- Distance Matrix to Network< 1 %
- Matrix to Network< 1 %
- Score Erosion< 1 %
Python Script (2⇒1)< 1 %- Python View (legacy)< 1 %
- R View (Table)< 1 %
- Table to R< 1 %
XML Writer< 1 %- Molecule to CDK< 1 %
- 2D Coordinates< 1 %
- Depiction< 1 %
- Hydrogen Manipulator< 1 %
- Mass Calculator< 1 %
- RDKit Canon SMILES< 1 %
- RDKit Diversity Picker< 1 %
RDKit Fingerprint Writer< 1 %RDKit Functional Group Filter< 1 %- RDKit Molecule Substructure Filter< 1 %
- RDKit Molecule Fragmenter< 1 %
- RDKit Fingerprint< 1 %
- RDKit To Molecule< 1 %
- RDKit R-Group Decomposition (deprecated)< 1 %
Views
- This node has no views
Workflows
00_bindingsiteexplorationKNIME Hub- AD_AQP4_CS_VSKNIME Hub
- calculoSimilitudCDKKNIME Hub
- DDA_workshop_nodesKNIME Hub
- drug_smilarityKNIME Hub
- Show all 15 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.