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? -Geoff Critical: - Selection Tool / Extension .. requires a concept of a selection (e.g., in the widget) - Properties .. atom, bond, angle, torsion .. including editing properties (and saving to text files) - insert fragments .. molecules, DNA, peptide .. integration with MongoChem for molecules & crystals? - Rendering features .. 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 - Nanotube builder - Nanoparticle builder - Centroids (center of atoms, center of mass) - Zero order bonds
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