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Fingerprints
Cheminformatics Life Sciences MOE Polypharmacology RDKit
+7
  1. Workflow
    Generating chemical fingerprints
    Cheminformatics Fingerprints Life Sciences
    This short workflow demonstrates how to generate chemical fingerpints using different methods. It uses nodes from the RDKit and t…
    knime > Workflow Snippets > Generating chemical fingerprints
    1
  2. Workflow
    Displaying information about fingerprint bits.
    RDKit Fingerprints Visualization
    This workflow demonstrates how to use RDKit functionality to highlight the atoms and bonds involved in a particular fingerprint b…
    greglandrum > Public > RDKit-Examples > Highlighting Fingerprint Bits
    0
  3. Workflow
    Polypharmacology (MOE Extensions)
    Polypharmacology Target Prediction MOE
    +2
    Target Prediction by fngerprint similarity to known targets.
    guido_kirsten > Public > Polypharmacology (MOE Extensions) > Polypharmacology (MOE Extensions)
    0
  4. Node / Manipulator
    Cardinality
    Community Nodes Vernalis Fingerprints
    +2
    This node calculates the cardinality of a fingerprint. For binary (BitVector) fingerprints, this is the number of set bits. For c…
    0
  5. Node / Manipulator
    Dense To Sparse
    Community Nodes Vernalis Fingerprints
    +2
    This node converts 'Dense' binary (bitvector) or count (bytevector) fingerprints to the corresponding 'Sparse' representation NB …
    0
  6. Node / Manipulator
    Density
    Community Nodes Vernalis Fingerprints
    +2
    This node calculates the fingerprint densities For binary (bitvector) fingerprints, this is the proportion of set bits For count …
    0
  7. Node / Manipulator
    Fingerprint AND
    Community Nodes Vernalis Fingerprints
    +2
    This node performs a logic AND operation on two selected binary fingerprint (BitVector) columns. The two columns must be of the s…
    0
  8. Node / Manipulator
    Fingerprint CONCATENATE
    Community Nodes Vernalis Fingerprints
    +2
    This node performs a logic CONCATENATE operation on a pair of binary (bitvector) or count (bytevector) fingerprint columns. The t…
    0
  9. Node / Manipulator
    Fingerprint FOLD
    Community Nodes Vernalis Fingerprints
    +2
    This node folds binary (bitvector) fingerprints The folding operation splits the fingerprint halfway along its length and 'OR's t…
    0
  10. Node / Manipulator
    Fingerprint From Binary String
    Community Nodes Vernalis Fingerprints
    +2
    This node converts to a fingerprint column from a Binary String representation This node was developed by Vernalis (Cambridge, UK…
    0
  11. Node / Manipulator
    Fingerprint From Counts list
    Community Nodes Vernalis Fingerprints
    +2
    This node converts to a fingerprint column from a column containing a list of set bits This node was developed by Vernalis (Cambr…
    0
  12. Node / Manipulator
    Fingerprint From Hexadecimal String
    Community Nodes Vernalis Fingerprints
    +2
    This node converts to a fingerprint column from a Hexadecimal String representation This node was developed by Vernalis (Cambridg…
    0
  13. Node / Manipulator
    Fingerprint From Set Bits list
    Community Nodes Vernalis Fingerprints
    +2
    This node converts to a fingerprint column from a column containing a list of set bits This node was developed by Vernalis (Cambr…
    0
  14. Node / Manipulator
    Fingerprint From String
    Community Nodes Vernalis Fingerprints
    +2
    This node converts to a fingerprint column from a String representation. The user needs to select whether the string represents a…
    0
  15. Node / Manipulator
    Fingerprint INTERSECTS
    Community Nodes Vernalis Fingerprints
    +2
    This node performs a logic INTERSECTS operation on two selected binary fingerprint (BitVector) columns. The two columns must be o…
    0
  16. Node / Manipulator
    Fingerprint MAX
    Community Nodes Vernalis Fingerprints
    +2
    This node calculates the maximum of two count (bytevector) fingerprints The maximum is the highest value at each count position, …
    0
  17. Node / Manipulator
    Fingerprint MIN
    Community Nodes Vernalis Fingerprints
    +2
    This node calculates the minimum of two count (bytevector) fingerprints The minimum is the lowest value at each count position, a…
    0
  18. Node / Manipulator
    Fingerprint NOT (Invert / Complement)
    Community Nodes Vernalis Fingerprints
    +2
    This node performs a logic NOT (Invert or complement) operation on a binary (bitvector) fingerprint column, i.e. all bits with va…
    0
  19. Node / Manipulator
    Fingerprint OR
    Community Nodes Vernalis Fingerprints
    +2
    This node performs a logic OR operation on two selected binary fingerprint (BitVector) columns. The two columns must be of the sa…
    0
  20. Node / Manipulator
    Fingerprint Properties (deprecated)
    Community Nodes Vernalis Fingerprints
    +1
    This node extracts properties from the selected fingerprint column as described in the dialogue below. This node was developed by…
    0