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Glycosylator - v.5.6.3

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@NoahHenrikKleinschmidt NoahHenrikKleinschmidt released this 29 Jul 08:46
· 3 commits to main since this release

This is first release of the new Glycosylator using BuildAMol as core library. It comes with several new features and extended functionality.

New Features

  • New GlycoShield class and quickshield function to simulate glycan shielding effect on glycosylated scaffold molecules.
  • Refactored code contains two new dedicated scaffold classes, Protein and Membrane; the base Scaffold still exists.
  • Existing glycans can now be extended or cropped given an IUPAC string input describing the new composition.
  • Extended IUPAC string parsing
    - IUPAC string parsing now supports l- and d- isomer specification for individual sugars
    - IUPAC string parsing now supports providing component and linkage IDs to make non-canonical glycans.
  • An improved optimizers.make_scaffold_graph function allows users to include bonds within the scaffold molecule, upstream of the root connection, into the optimization to enhance the chances of finding a good conformation for glycans in tricky positions.
    The Scaffold classes now have more versatility in getting data from attached glycan molecules and associated substructures (residues, atoms, etc.).