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openmm / pdbfixer

PDBFixer fixes problems in PDB files
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Fixed error leading to duplicate bonds #228

Closed peastman closed 2 years ago

peastman commented 2 years ago

This fixes an error that would sometime cause it to produce a PDB file with duplicate CONECT records for nonstandard residues. However, it only happened if no heavy atoms were being added. If it needed to add even a single heavy atom anywhere it the system, it followed a different code path and the error didn't happen.

peastman commented 2 years ago

The test failures on Python 3.7 are all from "Connection timed out".