BROOD - Fragments Conformer Generation

Category Paths

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

• Product-based/BROOD

• Role-based/Computational Chemist

• Solution-based/Virtual-screening/DB Search

• Task-based/Scaffold-Hopping

• Role-based/Medicinal Chemist

Description

BROOD - Fragments Conformer Generation generates 3D coordinates of molecular fragments. This is not suitable for generation complete molecule coordinates, and rejects such molecules to the failure port.

The minimal input into this floe is a dataset of fragments in 1D (SMILES) format.

Promoted Parameters

Title in user interface (promoted name)

Conformer Generation settings

Maximum number of conformers (max_confs): Maximum number of conformations to generate

• Type: integer