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Fingerprints
RDKit Cheminformatics Distance H2O Hamming Life Sciences Molecules QSAR Community Nodes Vernalis
+3
  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
    knime
  2. Workflow
    20221207 Pikairos Bayesian Classifier for CDPK1 using H20 plugin and Fingerprints
    H2O Fingerprints Molecules
    +2
    This workflow tries to bring an answer to question asked in the KNIME forum thread
    pikairos > Public > 20221207 Pikairos Bayesian Classifier for CDPK1 using H20 plugin and Fingerprints
    1
    pikairos
  3. Node / Source
    Fingerprint Reader (deprecated)
    Community Nodes RDKit Fingerprints
    This node can be used to read a FPS file and convert the fingerprint records into knime fingerprints. The format of the .fps file…
    0
    manuelschwarze
  4. Node / Sink
    Fingerprint Writer (deprecated)
    Community Nodes RDKit Fingerprints
    This node can be used to write a FPS file using knime fingerprints from an input table. The format of the FPS file is mentioned h…
    0
    manuelschwarze
  5. Node / Manipulator
    RDKit Count-Based Fingerprint
    Community Nodes RDKit Fingerprints
    +1
    Generates hashed count-based fingerprints for an input RDKit Mol column and appends them to the table. Several fingerprint types …
    0
    manuelschwarze
  6. Node / Manipulator
    RDKit Diversity Picker
    Community Nodes RDKit Fingerprints
    Picks diverse rows from an input table based on tanimoto distance between fingerprints. The picking is done using the MaxMin algo…
    0
    manuelschwarze
  7. Node / Manipulator
    RDKit Fingerprint
    Community Nodes RDKit Fingerprints
    +1
    Generates hashed bit-based fingerprints for an input RDKit Mol column and appends them to the table. Several fingerprint types ar…
    0
    manuelschwarze
  8. Node / Source
    RDKit Fingerprint Reader
    Community Nodes RDKit Fingerprints
    This node reads an FPS file with its fingerprint records into a KNIME table. The format of the .fps file is mentioned here: https…
    0
    manuelschwarze
  9. Node / Sink
    RDKit Fingerprint Writer
    Community Nodes RDKit Fingerprints
    This node writes an FPS file using fingerprints from DenseBitVector cells of an input table. If the file exists already it will n…
    0
    manuelschwarze
  10. 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
    vernalis
  11. 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
    vernalis
  12. 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
    vernalis
  13. 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
    vernalis
  14. 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
    vernalis
  15. 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
    vernalis
  16. Node / Manipulator
    Fingerprint to Binary String
    Community Nodes Vernalis Fingerprints
    +2
    This node converts binary (bitvector) fingerprints to a binary String representation This node was developed by Vernalis Research…
    0
    vernalis
  17. Node / Manipulator
    Fingerprint to Counts List
    Community Nodes Vernalis Fingerprints
    +2
    This node converts a count (bytevector) fingerprints column to a column of List cells containing all the individual counts This n…
    0
    vernalis
  18. Node / Manipulator
    Fingerprint to Hexadecimal String
    Community Nodes Vernalis Fingerprints
    +2
    This node converts binary (bitvector) fingerprints to a Hexadecimal String representation This node was developed by Vernalis Res…
    0
    vernalis
  19. Node / Manipulator
    Fingerprint to Set Bits List
    Community Nodes Vernalis Fingerprints
    +2
    This node converts a fingerprint column to a List Cell containing a list of the set bits. A cell containing the fingerprint lengt…
    0
    vernalis
  20. Node / Manipulator
    Fingerprint to String
    Community Nodes Vernalis Fingerprints
    +2
    This node converts fingerprints to a String representation For binary (bitvector) fingerprints, this is of the form '{length=n, s…
    0
    vernalis