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v0.6.0

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@benf549 benf549 released this 17 Jul 21:12
· 60 commits to main since this release

Implements fixing residue identities from the input structure during the design loop! Set the input argument fixed_identity_residue_indices with a prody selection string referring to a protein residue (ex: resnum 1 2 3 4...) to fix them during design.

Updates the way laser NLL is computed to be more robust and not rely on PDB file b factors.

Implements align_on_binding_site argument aligning on binding site to replace protein RMSD with binding site RMSD when computing ligand RMSD.

Updates some comments for clarity and to reflect Boltz updates.