uibcdf / OpenPharmacophore

An open library to work with pharmacophores.

https://www.uibcdf.org/OpenPharmacophore

MIT License

36 stars 10 forks source link

Closed Daniel-Ibarrola closed 2 years ago

Daniel-Ibarrola commented 2 years ago

Description

All code for ligand chemical features was merged into a new class, PharmacophoricPointExtractor.
New generator functions to yield molecules from smi, txt and mol2 files.
New class to perform faster virtual screening using the multiprocessing module.
New unit tests and some were updated
All pharmacophore files were moved to a new folder.

codecov-commenter commented 2 years ago

Merging #50 (ce80ab2) into main (566279d) will increase coverage by 0.78%. The diff coverage is 74.10%.