SuCOS module: - Ensure score not larger than 1. - Handle molecules without features - will only use shape overlap. - Add references to RDKit blog and papers for feature map-based similarity metrics.
0.2.14
API: - Fix bug identified by Guy Durant: passing molecule objects into bust failed
SuCOS module: - Update documentation and add reference
0.2.13
Requirements: - Add support for Python 3.12 and drop 3.7
Loading: - Support loading .mol2 files as ground truth (cannot load more than one conformation)
PoseBuster API: - Add type hint for paths passed as strings
0.2.12
intermolecular distances module: - Details table now returns indices relative to original protein and ligand