Open Issues Need Help
View All on GitHubPDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
AI Summary: This feature request proposes replacing the current PQR file format used by `pdb2pqr` and `apbs` with a modified mmCIF format. The new format would embed PQR-specific data (partial charge and radius) as custom columns within a standard mmCIF structure, aiming to eliminate whitespace/alignment issues and leverage existing mmCIF parsing tools.
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.