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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
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Make PROPKA input file generation optional #59

Closed sobolevnrm closed 4 years ago

sobolevnrm commented 4 years ago

Fixes https://github.com/jensengroup/propka-3.1/issues/51.

Pull request https://github.com/jensengroup/propka-3.1/pull/50 should be merged first.

sobolevnrm commented 4 years ago

@speleo3 and @orbeckst - can you please look at this and https://github.com/jensengroup/propka-3.1/pull/50 to let me know if we can merge and tag as v3.2?