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PDB files in the protein-ligand benchmarks have TURN in their header, which prevents ParmEd from reading the PDB files correctly. I'm not sure how these were prepared, but I think it comes from Maestro. I'm also not sure if this is within spec of the PDB format, but this change seems innocuous and allows processing of the benchmark set in ParmEd.

@swails swails enabled auto-merge (squash) June 24, 2024 14:42
@swails swails merged commit 7eb0645 into ParmEd:master Jun 24, 2024
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3 participants