v0.3.4

• fixed processing of protein-containing glycan PDBs

v0.3.3

• Added get_pdb_atom_monosaccharides helper function to be used as an optional upgrade in glycowork.motif.draw.GlycoDraw
• Added encode_angles_sincos helper function in learning
• Made parsing of GlycoShape and other structures from PDB files more robust
• Added nmr_df_to_training_data to process NMR-derived structures into data compatible with model training
• Slight improvements in model training (label smoothing, gradient clipping, better I0 approximation, remainder instead of tanh, etc)

v0.3.2

• add Code Coverage to a good part of the code
• expand coverage of rare monosaccharides and modifications in parsing pdb files
• expand support for variably formatted pdb files in parsing
• add omega angle calculation and mapping in get_structure_graph
• SASA/flex mapping in get_structure_graph can now be switched off with a new keyword argument
• calculate_hsic is now relegated to the upstream hsic function from glycowork
• glycowork version requirement is bumped to 1.8.1

v0.3.1

• fixed compatibility with breaking changes in the GlycoShape API to retrieve glycan MD files
• bumped minimum Python version to 3.10, in line with recommendations from the Python foundation

v0.3.0

• GlyContact can now be used fully without GlycoShape structures, as long as users provide their own PDB files
• If analyses require GlycoShape structures, these will now be automatically downloaded from the GlycoShape database and cached locally
• process.get_glycosidic_torsions can now be directly used with glycan sequences & PDB files; pre-processing via process.get_annotation is now optional
• Added process.get_glycan_sequences_from_pdb utility function to receive list of IUPAC sequences of glycans contained in a provided PDB file
• Added process.get_binding_pocket function to extract all protein residues/atoms near a glycan (in the context of lectin-glycan binding), which can be further constrained to a binding motif within that glycan, and which can be exported to a new PDB file
• process.get_glycosidic_torsions now also returns the torsion angles between reducing end monosaccharide and linker amino acid, in the case of glycoproteins
• process.compute_merge_SASA_flexibility now also returns the SASA+flexibility of the amino acid linker, in the case of glycoproteins

v0.2.0

• updated processing of GlycoShape downloads, to accommodate their new format
• added non-linear torsion-torsion correlation analysis via process.analyze_torsion_torsion_correlations
• added a new modality for measuring monosaccharide-level flexibility via quantifying weighted torsion angle spread across conformers (calculate_torsion_flexibility_per_residue and the torsion_flexibility node attribute in structure_graphs)
• added new node features into get_structure_graph for extracting axial/equatorial hydroxyl groups and their relative positioning

v0.1.2

• removed PDBs from package and repo
• set-up system to allow integration of structures downloaded from GlycoShape

v0.1.1

• fix glycowork version to v1.6+

v0.1.0

initial release