Avogadro Roadmap

Roadmap for Avogadro v2 Development

Avogadro2 0.9

Released

General needs:

• [x] Easy switch between view/edit modes - Marcus
• This needs to be transparent to the user
• [ ] Selection - Marcus
• [ ] Hydrogen geometry - Geoff
• [x] Formal charges, hybridization
• [ ] Unit tests
• [ ] Force field implementation (Lennard-Jones, UFF) - Geoff
• [ ] Adapt obmm Open Babel tool (IO with Cjson)
• [ ] Constraints
• [ ] Updated geometries (i.e., drag an atom - force reoptimize w/ AutoOpt mode)
• Edit features
• [X] Undo / redo
  • [ ] Menu items don’t connect - Marcus
• [X] Cut / copy / paste
• [ ] Residue / fragment support - Marcus
• [ ] Global settings dialog (Marcus for initial implementation at least)
• [ ] Download input generators
• [ ] Download python IO layer
• [ ] Search paths for fragments, etc.
• [ ] Download / update translations
• [ ] Crash Reporter / Breakpad
• [ ] App integration
• [ ] Server integration

Tool needs:

• [ ] Selection - Marcus
• [ ] Tool Priorities (i.e., tool order) - Marcus
• [ ] Draw tool enhancements - Geoff
• [ ] Keyboard shortcuts, some done, specify what is missing
• [ ] Formal charge, hybridization
• [ ] Automatic bond length change, too long => no bond
• [ ] Auto-adjust hydrogens
• [ ] Eye candy interaction rendering

Extension needs:

• [ ] View along axes
• [ ] Re-center view
• [ ] Improved force field support
• [ ] Auto-optimize
• [ ] Freeze / constraints
• [ ] Selection (by element, residue, etc.)
• [ ] Properties Tables
• [ ] Need bond, angle, torsion, non-bonded iterators
• [ ] Spectra
• [x] Vibrations
• [ ] Orbital table
• [ ] Build features
• [ ] Insert SMILES
• [ ] Insert fragment
• [ ] Insert peptide (via FASTA format)
• [ ] Insert DNA/RNA
• [ ] Invert chirality
• [ ] Open / search MongoChem
• [ ] Fragments
• [ ] Crystal structures
• [ ] Crystallography (Albert)
• [ ] spglib
• [ ] Perceive / Set spacegroup
• [ ] Fill unit cell

Rendering needs:

• [ ] Labels
• [ ] Settings Dialogs - couple of examples already there
• [ ] Color plugins
• [ ] Configure element colors
• [ ] Valence check
• [ ] Hybridization
• [ ] Partial charge
• [ ] Merge VdW rendering (Auto, AO off, AO on) - Tim
• [ ] Volume density, contours (VTK integration) - Marcus
• [ ] Fast wireframe
• [ ] Dipole moment
• [ ] Quadrupole?
• [ ] Cartoon
• [ ] Needs residue support
• [ ] Hydrogen bonding
• [ ] Support 0-order bond in avogadrolibs
• [ ] Check that code (e.g., iterators) account for bond orders
• [ ] Forces

Interface Polish

• [ ] Settings / Preferences
• [ ] Custom atomic colors
• [ ] Custom radii
• [ ] Menu reorganization
• [ ] Help menu
  • [ ] Links to website, manual, bug reporting, etc.
• [X] Bug: Multiple selected tools (e.g., draw + navigate highlighted) - Marcus
• [ ] Mac polish - Geoff
• [X] Info.plist (and other icons)
• [ ] Missing dialog icon (Mac) - Geoff
• [X] Remove Mac menu icons - Geoff
• [ ] Mac laptop keys (no 3-button mouse) - Geoff
• [ ] Fix high-resolution icons