0.7.3

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.

0.5.2

• NumPy 2.0 compatibility
• No Python 3.9 builds because of PyTables

0.5.1

• integrate isim_comp.py module from: https://doi.org/10.26434/chemrxiv-2023-fxlxg

0.5.0

• Python 3.12 compatibility
• Minimum PyTables required version: 3.9.1
• Minimum Python required version: 3.9
• query molecule can be now an RDKit object

0.4.5

• fix cuda engine

• try/except for inchi parsing

• keep it compatible with SQLA 1.4.7