pKa Prediction Floes

v0.2.0 September 2025

General Notice

  • This package is built using OpenEye-toolkits==2025.1.1, OpenEye-orionplatform==6.7.0, and OpenEye-Snowball==0.30.0.

Feature Updates

  • The resonance has been fixed in cases where unfavorable structures were generated due to enumerating protonated and deprotonated states of atoms within or around aromatic rings.

  • The LogD calculation has been improved.

  • The UI/UX experience in workfloe Job Forms has been improved.

v0.1.0 August 2025

General Notice

  • This package is built using OpenEye-orionplatform==6.5.1, OpenEye-toolkits==2025.1.0, and OpenEye-Snowball==0.30.0.

  • This is the first release of OpenEye Small Molecule pKa Prediction Floes package.