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Compares molecule fingerprints of a test set and lists identifiers of molecules having scores larger than a preset threshold in the reference set.
Options
Input Ports
- Table with string columns for molecule identifier and a BitVector fingerprint column, for the test set
- Table with string columns for molecule identifier and a BitVector fingerprint column, for the reference set
Output Ports
- 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)
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