Dataset Similarity – Fingerprint Generation

Category Paths

• Role-based/Medicinal Chemist

• Task-based/Cheminformatics/Fingerprint Generation

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

Description

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)

Inputs

Input Dataset (in): Dataset to generate fingerprints

• Required

• Type: data_source

Outputs

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 Settings

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

• Required

• Type: string

• Default: [‘Tree’]

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