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