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Generate Pairwise Matrix (2 Inputs)

SchrödingerCheminformaticsFingerprint Based Tools
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Calculate a pairwise distance matrix from two sets of binary molecular fingerprints generated by the fingerprint Generation node.
Note that if comparing two sets of molecules which differ in number, a non-square matrix will be created which cannot be used with any other KNIME node or Canvas function. The option to generate a table of similarity values should be selected in this case.

Backend implementation

utilities/canvasFPMatrix
canvasFPMatrix is used to implement this node.

Node details

Input ports
  1. Type: Table
    Molecular fingerprints in Binary format
    Molecular fingerprints in binary format (1st input)
  2. Type: Table
    Molecular fingerprints in Binary format
    Molecular fingerprints in binary format (2nd input)
Output ports
  1. Type: Table
    Pairwise distance matrix in Binary format
    Pairwise distance matrix in binary format

Extension

The Generate Pairwise Matrix (2 Inputs) node is part of this extension:

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Related workflows & nodes

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