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 andquickshield
function to simulate glycan shielding effect on glycosylated scaffold molecules. - Refactored code contains two new dedicated scaffold classes,
Protein
andMembrane
; the baseScaffold
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 supportsl-
andd-
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.
TheScaffold
classes now have more versatility in getting data from attached glycan molecules and associated substructures (residues, atoms, etc.).