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mms-fcul / PypKa

A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
https://pypka.readthedocs.io/en/latest/
GNU Lesser General Public License v3.0
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Ligand pka #22

Closed thegorilla10 closed 1 month ago

thegorilla10 commented 1 month ago

Hi Is there any way to calculate the pKa of a ligand in a protein just uploading the .pdb file ?

pedrishi commented 1 month ago

Hi!

if the ligand is a peptide it should be seamless. however, most likely you are referring to a small molecule. in that case out-of-the-box pypKa does not estimate the pKa value for it.

thegorilla10 commented 1 month ago

Ok thank you