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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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Expose additional PROPKA information in output. #143

Closed sobolevnrm closed 3 years ago

sobolevnrm commented 3 years ago

Also improve some DuplicateFilter behavior in code.

Fixes #139