Mole 2.5
What's New
[edit]- 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.