Orion 2021.1 (July 2021) Release¶
This package has been removed. The functionality of the Multi-Query Ligand-Based Virtual Screening with FastROCS and SubROCS floe has been moved to the Large Scale Floes package. The following two new fastROCS floes in Large Scale Floes package now provide fastROCS searching.
Batch FastROCS (Keywords: Shape, Collection, Virtual Screening) This is intended as a direct replacement to the Multi-Query Ligand-Based Virtual Screening with FastROCS and SubROCS floe.
FastROCS Plus (Keywords: Shape, Docking, Consensus, Collection, Virtual Screening) New FastROCS floe that can create large hit lists and has options to re-score top scoring molecules with docking and create consensus hit lists.
0.2.4 Apr 2021 (Hotfix)¶
Fixed an issue where not all information from shape queries was being used by the ‘Multi-Query Ligand-Based Virtual Screening with FastROCS and SubROCS’ floe
0.2.0 Nov 2020 (Orion 2020.3 release)¶
First release notes for this package.
Added support for shape queries to the fastROCS floe. The shape query must be based on a molecule not a grid.
Fixed fastROCS floe issue with no hitlist being generated for queries without rings.
Restricted hit_list size of the fastROC floe to to 1,000 if there are multiple queries.