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0.5.7

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@wojdyr wojdyr released this 22 Sep 06:24
· 1040 commits to master since this release
  • new functions for working with Structure: assign_serial_numbers(), assign_cis_flags(), has_hydrogen()
  • enhanced transform_to_assembly()
  • functions count_atom_sites() and count_occupancies() now take Selection as an optional arg
  • deprecated count_hydrogen_sites(): can be replaced with has_hydrogen() or count_atom_sites(Selection("[H,D]"))
  • selection syntax extended with ";polymer" and ";solvent" (it can also be "!polymer,solvent")
  • improved preparation of the intermediate file (crd) for Refmac
  • gemmi program: several options were added to subprograms
  • Ccp4.setup() now returns void (previously – number)
  • python: cif.Block.find_pair() and Item.pair were changed to return tuple (previously – list)