Picks diverse rows from an input table based on tanimoto distance between fingerprints. The picking is done using the MaxMin algorithm (Ashton, M. et. al., Quant. Struct.-Act. Relat., 21 (2002), 598-604). The algorithm is quite fast, even for large datasets, but note that runtime increases rapidly with the number of rows to be picked.
Options
Popular Predecessors
Row Filter (deprecated)4 %Table Row to Variable4 %- SDF Reader3 %
- RDKit Fingerprint3 %
Row Splitter (deprecated)3 %- Hierarchical Clustering2 %
- RDKit From Molecule2 %
File Reader2 %- Column Resorter2 %
Table Column to Variable2 %- RowID2 %
- Create Bit Vector1 %
- GroupBy1 %
- RDKit Count-Based Fingerprint1 %
- Chemical Fingerprint1 %
- Chunk Loop Start1 %
- Molecule Type Cast1 %
- RDKit Canon SMILES1 %
- RDKit To Molecule1 %
- MolConverter1 %
- Sorter1 %
- HiLite Row Splitter1 %
- Indigo Fingerprint1 %
Recursive Loop Start1 %- Row Sampling1 %
CASE Switch Data (Start)1 %- Fingerprints1 %
RDKit Functional Group Filter1 %- Mol2 Reader1 %
- Integer Slider Configuration1 %
- MarvinSketch< 1 %
Table Reader< 1 %- Group Loop Start< 1 %
- Concatenate< 1 %
Concatenate (Optional in)< 1 %- Constant Value Column< 1 %
- Column Filter< 1 %
- Reference Row Filter< 1 %
- Rule-based Row Filter< 1 %
- Rule-based Row Splitter< 1 %
- Math Formula< 1 %
- RDKit Descriptor Calculation< 1 %
- RDKit Diversity Picker< 1 %
RDKit Fingerprint Reader< 1 %- RDKit Molecule Substructure Filter< 1 %
- RDKit Substructure Filter< 1 %
Table Row To Variable Loop Start< 1 %- Table Creator< 1 %
- Duplicate Row Filter< 1 %
- Math Formula (Variable)< 1 %
- RDKit Molecule Catalog Filter< 1 %
- File Reader< 1 %
- File Reader (Complex Format)< 1 %
- Linear Correlation< 1 %
- Joiner< 1 %
- Molecule to CDK< 1 %
- Column Expressions< 1 %
- Table Reader< 1 %
- Integer Configuration< 1 %
- Fingerprint Similarity< 1 %
Loop End< 1 %- Integer Input (legacy)< 1 %
- k-Medoids< 1 %
- Nominal Value Row Filter< 1 %
- Java Snippet< 1 %
Column Rename< 1 %- Distance Matrix Calculate< 1 %
- Atom Signatures< 1 %
- Fingerprint Similarity< 1 %
- Java IF (Table)< 1 %
- Molecular Properties< 1 %
- RDKit Salt Stripper< 1 %
IF Switch (Flow Variable Value)< 1 %- Advanced MolConverter< 1 %
Counting Loop Start< 1 %- Filter Apply< 1 %
- Partitioning< 1 %
- Parallel Chunk End< 1 %
- OpenBabel< 1 %
Element Selector< 1 %- String to Number< 1 %
- Rule Engine Variable< 1 %
- Element Filter< 1 %
- RDKit MCS< 1 %
- Wait...< 1 %
Cell Replacer< 1 %- Fingerprint Calculator< 1 %
- Reference Row Splitter< 1 %
Joiner< 1 %- Numeric Row Splitter< 1 %
Merge Variables< 1 %- Conditional Label Assigner< 1 %
- Java Snippet Row Splitter< 1 %
- Fingerprint Similarity< 1 %
- RDKit Generate Coords< 1 %
- RDKit Find Murcko Scaffolds< 1 %
RDKit Structure Normalizer< 1 %- Principal Moment of Intertia (PMI)-Derived Properties< 1 %
- Speedy SMILES De-salt< 1 %
- Fingerprint From Counts list< 1 %
- ECFP/FCFP< 1 %
- Try (Data Ports)< 1 %
CSV Reader< 1 %Recursive Loop Start (2 ports)< 1 %- k-Means< 1 %
- PCA< 1 %
- Create Byte Vector< 1 %
- Column Merger< 1 %
Linear Correlation< 1 %- Constant Value Column Filter< 1 %
- Missing Value Column Filter< 1 %
- Pivot< 1 %
- Missing Value< 1 %
- Column Splitter< 1 %
- IF Switch< 1 %
- Color Manager< 1 %
- Save Workflow< 1 %
- Parallel Chunk End (multi port)< 1 %
- Parallel Chunk Start< 1 %
- Similarity Search< 1 %
- MoSS MCSS Molecule Similarity< 1 %
- Java Snippet (simple)< 1 %
- XLogP< 1 %
- RDKit Add Hs< 1 %
- RDKit From InChI< 1 %
- RDKit Interactive Table< 1 %
- RDKit Optimize Geometry< 1 %
- RDKit RMSD Filter< 1 %
- Isomer Enumerator< 1 %
- Fingerprint CONCATENATE< 1 %
- Table Row to Variable< 1 %
- CSV Reader< 1 %
- MDS (DistMatrix)< 1 %
- Renderer to Image< 1 %
- Cache< 1 %
- Window Loop Start< 1 %
- Substructure Search< 1 %
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Workflows
01_ClusteringKNIME Hub- 02_Select_Followup_CompoundsKNIME Hub
- 02_Select_Followup_CompoundsKNIME Hub
- 3.3_ChemicalSpaceKNIME Hub
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