The main additions to chemfp 4.2 are:
- support for Python 3.12 and NumPy 2.0, PEP 517-builds with pyproject.toml, and initial support for type annotations.
- the “simarray” methods to generate a complete (dense) all-by-all NumPy matrix using several comparison metrics;
- support for the latest RDKit fingerprint generators, which includes new options like count simulation;
- improved support for CDK fingerprints and new support for the jCompoundMapper fingerprint types;
- support for Python 3.12 and NumPy 2.0, PEP 517-builds with pyproject.toml, and initial support for type annotations.
Chemfp supports macOS but pre-compiled macOS distributions are not available. Detailed instructions for building from source are available https://chemfp.com/docs/installing.html#installing-from-source
