openmm / pdbfixer

PDBFixer fixes problems in PDB files
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Support nonstandard residues #296

Closed peastman closed 4 months ago

peastman commented 4 months ago

This adds support for working with nonstandard residues. Residues are defined by templates which you create either by calling registerTemplate() or, for things in the CCD, downloadTemplate(). Once a template is registered, functions like findMissingAtoms(), addMissingAtoms(), addMissingHydrogens(), and applyMutations() support it just like standard residues.