Generative Design Floes Release Notes
v2.4.3 February 2025
Updates to the OpenEye Generative Design Hit to Lead Floes
All packages have been built using
OpenEye-orionplatform==6.3.1,OpenEye-toolkits==2024.2.0, andOpenEye-Snowball==0.29.1.In the Generative Structure Floe - Site selection, a bug has been fixed that required a parameter to be provided in the
Reagent MoleculeorReagent Moleculefields. This is no longer required.
Updates to the OpenEye Generative Design Lead Opt Floes
All packages have been built using
OpenEye-orionplatform==6.3.1,OpenEye-toolkits==2024.2.0, andOpenEye-Snowball==0.29.1.In the Reaction & Reagent Database - Launch Product Enumerations Floe, the
Output File Formatparameter has been updated for a non-emptyOutput File Resource Nameto reflect the only file type currently supported (.smi).A bug has been fixed in the Reaction & Reagent Database indexing floes for reaction definition parsing that erroneously required functional group definitions, which should be optional.
The
sulfon_amidereaction SMIRKS has been updated because it was disallowing the generation of aryl products. The update is in the OrgData reaction definition file,2025_1_sample_reaction_classification.txtresource.