What's Changed * Fix returned number of results in a top-K search in parallel. Results were correct but brought more than K due to parallelisation. * Added exception: SQLA backend can't run on disk searches * Upgraded deprecated upload-artifact and download-artifact v3 github actions versions with v4
0.7.2
What's Changed * Added support for partial sanitization when creating fingerprint databases for faster DB creation. Default and recommended setting is to still use full RDKit sanitization. * Implemented functionality to save the current engine as a PyTables h5 file. This feature is particularly valuable when using the SQL backend and needing to export the fingerprints to a PyTables h5 file. * New documentation section covering old functionality like SQLAlchemy backend.
0.7.1
What's changed * Added Python wheels for Windows and OSX arm64 123. FPSim2 now provides Python 3.13 builds for Ubuntu x86_64/aarch64, OSX x86_64/arm64, and Windows x86_64.
0.7.0
What's Changed * Implement cosine and dice similarities for similarity, top_k and symmetric_distance_matrix searches * Improved docs * Added initial Python 3.13 support (Linux x86_64, arm and OSX x86_64 builds ready). Pending OSX arm64 RDKit and Windows PyTables builds. 123
0.6.2
- Implemented `fpsim2-create-db` command-line util to support concurrent database file generation from .smi files
0.6.0
- Adhered to RDKit's "new" fingeprint generators - Implemented Top-K search functionality - Added warnings for RDKit version mismatches between database creation and similarity searches - Added FPSim2 version tracking in database files - Removed main.py - Removed Avalon fingerprints support - Moved documentation to gh-pages branch using MKDocs instead of Sphinx - Migrated package metadata to pyproject.toml
⚠️ WARNING Fingerprint databases will need to be regenerated to be used with this version.