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openmm / pdbfixer

PDBFixer fixes problems in PDB files
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Can add hydrogens to nonstandard residues #295

Closed peastman closed 5 days ago

peastman commented 1 week ago

Previously addHydrogens() only worked for standard residues. This changes it to look up any nonstandard ones in the PDB. If it finds them and they match, it uses the online definition to add hydrogens to them as well.

This requires the changes in https://github.com/openmm/openmm/pull/4585.

peastman commented 5 days ago

I modified the CI configuration to use an OpenMM dev build, since it's required for this change. We should put it back once 8.2 is released.