Dataset Similarity – Fingerprint Generation

This Floe generates the following built-in fingerprint types:

• circular (ECFP-like)

• path

• tree

• LINGO

• MACCS166 key

Extra Required Parameters

• Input Dataset (data_source) : Dataset to generate fingerprints
• Output Dataset (dataset_out) : Output dataset of successful calculations

  Default: fingerprints
• Failed Dataset (dataset_out) : Output dataset of failed calculations

  Default: Failed Output for Dataset Similarity – Fingerprint Generation
• Fingerprint Field (Field Type: Chem.FingerPrint) : Tag name for the field that stores fingerprints.

  Default: Fingerprint
• Fingerprint Type (string) : The fingerprint type generated for similarity calculation.

  Default: Tree

  Choices: Circular, Lingo, MACCS, Path, Tree