uibcdf / OpenPharmacophore

An open library to work with pharmacophores.

https://www.uibcdf.org/OpenPharmacophore

MIT License

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Updated Zinc Module #49

Closed Daniel-Ibarrola closed 2 years ago

Daniel-Ibarrola commented 2 years ago

Description

The databases.zinc module has been refactored with a lot of new options as well as optimizations. Also, the VirtualScreening class has been updated accordingly.

Clique detection pharmacophore algorithm in progress.

Status

[ ] Ready to go

codecov-commenter commented 2 years ago

Codecov Report

Merging #49 (0553500) into main (ffb46ce) will increase coverage by 1.78%. The diff coverage is 92.50%.