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Fast Tanimoto

Community Nodes HTS Data Mining
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Compares molecule fingerprints and lists identifiers of molecules having scores larger than a preset threshold. The node is optimized for processing of larger sets of molecules (tested with 50'000 molecules, processing time is less than 5 minutes on a Core i5 with 3 Ghz). Prevents comparison of a molecule to itself

Node details

Input ports
  1. Type: Table
    Molecules
    Table with string columns for molecule identifier and a BitVector fingerprint column
Output ports
  1. Type: Table
    Molecules with similarities
    Input table with attached tanimoto.id (a copy of the string identifiers of the molecule compared), tanimoto.similars (list of identifiers of molecules with a tanimoto similarity higher than the threshold), tanimoto.coefficients (the corresponding tanimito similarities of those molecules), tanimoto.num.similars (the number of similar molecules found)

Extension

The Fast Tanimoto node is part of this extension:

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