This release includes the NPFC package with the following functions:
- API for preparing molecules, searching fragments, classify fragment combinations, generating fragment connectivity graphs and identifying PNPs/NPLs
- CLI for executing the tasks cited above, and for associated automated reports
- Snakemake workflows for automating the task execution and achieve better organization and reproducibility
- Documentation with ReadTheDocs
- Automated tests with Pytest
This package is still under development, backward compatibility is not guaranteed.