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 floe is not suitable for generating complete molecule coordinates and rejects such molecules, sending them to the failure port.

The minimal input into this floe is a fragment dataset in 1D (SMILES) format, each with at least one attachment point. Such a fragment dataset, for instance, can be generated using CHOMP - Generate BROOD Fragment Database floe.

The output dataset contains multi-confomer 3D fragments with attachment point(s) and can be used as input to the BROOD-3D Fragment similarity floe. The output dataset of the floe can also be passed back to CHOMP to generate a BROOD database, if desired.

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