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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C-ter not the last column when asking for a titration_output from cli #17

Open jgnseq opened 11 months ago

jgnseq commented 11 months ago

As it stands, if the C-terminal is also a titratable residue, C-ter is not the last column of the created file when asking for a titration_output from cli. It would be nice to have it consistently as the last column. (I have not checked if the same thing happens if the N-ter is also a titratable residue)