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Acellera / moleculekit

MoleculeKit: Your favorite molecule manipulation kit
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Fix issue with terminal histidine protonation #97

Closed stefdoerr closed 2 years ago

stefdoerr commented 2 years ago

bugged_HIS209.zip

Doesn't build because it adds hydrogens for HID protonation but keeps the name as HIS

stefdoerr commented 2 years ago

Actually a continuation of this issue https://github.com/Electrostatics/pdb2pqr/issues/245

stefdoerr commented 2 years ago

Closed by https://github.com/Electrostatics/pdb2pqr/pull/301