Snowball Release Notes

v0.31.4 April 2026

This package is built using OpenEye-orionplatform=6.7.0, OpenEye-toolkits==2025.2.1, OpenEye-szmap==1.7.1.1, and OpenEye-szybki==2.8.0.1.

The Record to PDB File Converter Cube now has a configurable parameter to specify the output format, which will default to mmCIF since the PDB format has been deprecated by the wwPDB.
The Record to PDB File Converter Cube now has a temporary fix to handle cases where the mmCIF metadata is not valid for export to PDB format, by clearing the data. In the future, a toolkit fix will be implemented to better handle this case.
The Bemis Murcko Annotation Cube and cube_ParallelBemisMurckoAnnotationCube Cube now include a parameter to control the inclusion of unsaturated bonds to hetero atoms in the Bemis-Murcko framework.
Support for VS fingerprint types has been added to several cubes which perform fingerprint generation:
- Fingerprint Similarity Calculation and cube_ParallelCalculateFingerPrintSimilarityScoreCube
- Molecule Similarity Calculation and cube_ParallelCalculateFingerPrintSimilarityCube
- Fingerprint Generation and cube_ParallelGenerateFingerPrintCube
- One or More Built-In Fingerprint Generation and cube_ParallelGenerateMultiFingerPrintCube
- Molecule Similarity Depiction and cube_ParallelDepictFingerPrintSimilarityCube
The Spruce Prep and Prepare Biological Units cubes’ Add Ligand Smiles parameter has been fixed to better handle ligand tautomer inputs.