Fingerprint Calculator

The Fingerprint Calculator node generates an Extended Connectivity Fingerprint (ECFP) for each input molecule.

Options

Settings

Number of fingerprint bits
Sets the maximum number of fingerprint bits.
(Default: 512)
Number of iterations
Sets the number of performed fragment code generation iterations.
(Default: 4)

Input Ports

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Table containing the molecule(s)

Output Ports

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Table containing the molecule(s) with calculated fingerprints

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Links

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