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Electrostatics / pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
http://www.poissonboltzmann.org/
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Should be raising errors rather than returning 1 #262

Closed sobolevnrm closed 2 years ago

sobolevnrm commented 2 years ago

https://github.com/Electrostatics/pdb2pqr/blob/cc356486ffd27332b66b36f3e9b857e6589f89b9/pdb2pqr/main.py#L793

This return statement means that some of our tests pass when they should fail: