HETATMs get renamed to ATOMs during processing

Electrostatics / pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.

http://www.poissonboltzmann.org/

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Closed intendo closed 2 years ago

intendo commented 3 years ago

During the processing, HETATMs get renamed to ATOMs in the resulting PQR file.

sobolevnrm commented 3 years ago

@intendo can you please provide an example that reproduces this issue?

sobolevnrm commented 2 years ago

This appears to be fixed when testing against 1FAS with the current commit (f23c0e6) of the master branch.