Generate Fingerprints

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Role-based/Medicinal Chemist

  • Task-based/Cheminformatics/Fingerprint Generation

  • Solution-based/Virtual-screening/DB Search/2D Similarity and SubSearch


Generate one or more molecular fingerprints of the types circular (ECFP-like), path, tree, and MACCS166_key.

Promoted Parameters

Title in user interface (promoted name)


Input Dataset (in): Dataset to generate fingerprints

  • Required

  • Type: data_source


Output Fingerprints (out): Name of output fingerprint dataset

  • Required

  • Type: dataset_out

  • Default: Fingerprints

Failed Records Dataset Name (out_fail): Name of failed record dataset

  • Required

  • Type: dataset_out

  • Default: Failed Fingerprint Generation

Fingerprint Type

Fingerprint Type (fp_type): The fingerprint type generated for similarity calculation.

  • Required

  • Type: string

  • Default: [‘Tree’]

  • Choices: [‘Circular’, ‘MACCS’, ‘Path’, ‘Tree’]