RxnSimilarity

Calculates the dissimilarity between two reaction fingerprints using several different metrics.

Options

Query structure column
The query structure column.
Target structure column
The target structure column.
Dissimilarity metric
Calculates the dissimilarity using the specified distance metric.
Fingerprint length
The number of bits in the bit string.
Maximum pattern length
The maximum length of atoms in the linear paths that are considered during the fragmentation of the molecule.
Bits to be set for patterns
After detecting a pattern, some bits of the bit string are set to "1". The number of bits used to code patterns is constant.
Dissimilarity metric
Calculates the dissimilarity using the specified distance metric.

Input Ports

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Input table that contains query structure in Structure(Mrv, Sdf, Smiles, etc.) format.
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Input table that contains target structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

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Output table that contains dissimilarity value.

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