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biocad / cobot-io

Biological data file formats and IO
BSD 3-Clause "New" or "Revised" License
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Parametrization fixes #42

Closed tiermak closed 4 years ago

tiermak commented 4 years ago
  1. Added 'wrong' names of atoms, that are met still, to reconstruct bonds correctly.
  2. Peptide bond is not added if a distance between C and N atoms is more than the usual length. It happens in case of gaps in a structure, still, it's better to parametrize it anyway.
  3. The code doesn't fail if C or N atoms of a presumable peptide bond were not found, it's just skipped.