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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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PDB2PQR not parsing altLoc correctly #219

Closed sobolevnrm closed 2 years ago

sobolevnrm commented 3 years ago

Files with altLoc fields are not processed correctly by PDB2PQR. See attached for an example. 5grd_test.pdb.txt

sobolevnrm commented 2 years ago

Several changes have been made to the code and the current master (f23c0e6) no longer has this problem.