Release Notes

v1.0.0 February 2024

General Notice

  • This is the first release of the OpenEye 3D QSAR Models Floe package.

  • This package depends on OpenEye-Orionplatform==6.0.0, OpenEye-Toolkits==2023.2.3, OpenEye-Eon==, and OpenEye-Snowball==0.27.0.

New Floes

  • 3D QSAR Model: Builder

    • 3D QSAR Model: Builder is a tool for building models with 3D descriptors. The floe incorporates:

      1. Pose conformer generation and charge assignment.

      2. Hyperparameter optimization for ROCS®- and EON-based kernel-PLS model building.

      3. Cross-validation.

      4. Model building.

      5. Optional external validation.

  • 3D QSAR Model: Predictor

  • 3D QSAR Model: Validation

  • 3D QSAR Model: Interpretation