2026.9

Release Notes

• Added ligand interaction analysis (mmtbx.validation.ligand_interactions) covering hydrogen bonds, clashes, vdW contacts, and salt bridges, including symmetry partners and a cross-check against probe2
• Faster reflection file reading (MTZ complex arrays, reflection CIFs, compressed CIFs) and faster probe2 and clashscore2 on multi-model files, with flat memory use
• Fixed mmtbx.reduce2 hydrogen placement on linked residues and free nucleotides, corrected CH2 and CH3 hydrogen naming, and gave user-supplied restraint files priority, including multi-CIF input
• Removed the deprecated top-level boost module; use boost_adaptbx instead

Checksums

SHA256

7573b66db553f6ff6b4f57af46f295d3d021af7004963fc98031d9042fbcac7f  cctbx-2026.9.tar.gz
4d5f67a7e2ae1c411e976d023e413aeff3ec310985aebf05ba3a093e5ca1acf1  chem_data-2026.9-pyhf50f6f0_0.conda