Add pytest-based testing to PROPKA

jensengroup / propka

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

http://propka.org

GNU Lesser General Public License v2.1

263 stars 58 forks source link

Closed sobolevnrm closed 4 years ago

sobolevnrm commented 4 years ago

Fixes #34.

@orbeckst and @speleo3 - can you please take a look?

speleo3 commented 4 years ago

Looks good!