I’ve been trying to sift through Avogadro v2 and trying to determine what needs polish and what are missing features needed for a release.
I’d like to outline things that I think are critical versus “nice to have, but could wait for 2.1”
Thoughts? Concerns? Something I’ve missed?
Selection Tool / Extension
… requires a concept of a selection (e.g., in the widget)
… atom, bond, angle, torsion
… including editing properties (and saving to text files)
… molecules, DNA, peptide
… integration with MongoChem for molecules & crystals?
… labels, hydrogen bond, forces, dipole, stick, etc.
Constraints / AutoOptimize
… there are ways to handle the optimization, but freezing / constraints are needed
… could include symmetry constraints (e.g., libmsym)
Nice to Have:
Visual Cues / Eyecandy
Fragments / residue support
… rendering cartoons, ribbons, etc.
Spectra / Orbital panels
Centroids (center of atoms, center of mass)
Zero order bonds