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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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Generate tests for amino acid naming #380

Closed sobolevnrm closed 6 months ago

sobolevnrm commented 6 months ago

Generate tests to reproduce #358 and use to demonstrate that it has been fixed.

sobolevnrm commented 6 months ago

The existing 1AFS protein test case has all amino acids present and should be a good target for this testing.