Mole 2.5

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What's New

  • Charge computation on channel surfaces and centerlines (from potential on grid or atom values).
  • Lining residues and physico-chemical properties for cavities.
  • Ability to specify weight function for channel computation.
  • Free profile of channels (radius is determines by the distance to the closest backbone atom, rather than any atom).
  • Custom exits for channels.
  • MotiveQuery support (specification of channel start/end points, filtering of tunnels, active residues).
  • Better PyMol export.