This node calculates the values of structural similarity of input fingerprints against a given reference fingerprint. It also can take multiple reference fingerprints and aggregate the similarity values.
Supported types: BitVector
The node is based on the Indigo cheminformatics toolkit.
Options
Popular Predecessors
- Indigo Fingerprint11 %
- Chunk Loop Start7 %
- Rule-based Row Splitter5 %
- RDKit Fingerprint5 %
- Fingerprint Similarity4 %
- Fingerprints3 %
Table Row To Variable Loop Start3 %- Row Filter3 %
- Group Loop Start3 %
- Column Filter3 %
- Row Splitter3 %
Column Rename3 %- Fingerprint Similarity3 %
- Concatenate2 %
- Missing Value Column Filter2 %
- Nominal Value Row Filter2 %
- Fingerprint Similarity2 %
- Fingerprint From Binary String2 %
Table Reader2 %- GroupBy2 %
Fingerprint Properties1 %Loop End1 %- Rule-based Row Filter1 %
- Molecule Type Cast1 %
- Partitioning1 %
- HiLite Row Splitter1 %
- RDKit From Molecule1 %
- Numeric Row Splitter< 1 %
- Row Sampling< 1 %
- String Manipulation< 1 %
- Parallel Chunk End< 1 %
- Molecular Properties< 1 %
- RDKit Count-Based Fingerprint< 1 %
- RDKit To Molecule< 1 %
- Molecule Properties< 1 %
- RDKit Descriptor Calculation< 1 %
- RDKit Molecule Substructure Filter< 1 %
- Expand Bit Vector< 1 %
- Parallel Chunk Start< 1 %
- Interaction Fingerprint Retriever< 1 %
- Inject Variables (Data)< 1 %
Generic Loop Start< 1 %Recursive Loop End< 1 %Recursive Loop Start< 1 %Variable Loop End< 1 %- Create Bit Vector< 1 %
- Reference Row Filter< 1 %
- Reference Row Splitter< 1 %
- Missing Value< 1 %
- OpenBabel< 1 %
- Molecule to CDK< 1 %
- Standardizer< 1 %
- Convert Fingerprint to Table< 1 %
- Convert Fingerprint to Bitvector< 1 %
Table Row to Variable< 1 %- Table Creator< 1 %
Variable Condition Loop End< 1 %Joiner< 1 %- SDF Reader< 1 %
- Fingerprints Expander< 1 %
- Table Column to Variable< 1 %
- Denormalizer< 1 %
- End IF< 1 %
- RDKit Diversity Picker< 1 %
Views
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Workflows
Evotec_StructureBasedVirtualScreening_CalibrationKNIME Hub- Lean_SBVScalibration_forJCAMD_EmbedDataKNIME Hub
Links
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Developers
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