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Release v2.3.0

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@github-actions github-actions released this 24 Apr 19:18
· 91 commits to main since this release
  • bugfix: six pdbalias atom entries for sialic acid (ANE5AC) in labels.py incorrectly used ANE5 as the residue prefix; psfgen applies atom aliases using the post-residue-alias CHARMM name (ANE5AC), so these aliases were silently ignored and coordinate assignment for SIA atoms failed; all six entries corrected to ANE5AC
  • new feature: glycan grafts now support N-point alignment with dihedral pre-conditioning; the graft shortcode target now accepts any number of alignment residues separated by # (e.g., G_572#573#574), and the source accepts the same number of index resids (e.g., 4b7i,C_1#2#3-8); before computing the measure fit transformation, pestifer matches each glycosidic dihedral (phi, psi, and omega for 1→6/2→6 linkages) in the source stem to the corresponding angle in the target stub by rotating the outer branch around the appropriate bond axis; this substantially improves donor atom placement when the target already carries a multi-sugar stub