Avogadro Roadmap

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Roadmap for Avogadro v2 Development

Avogadro2 0.9

Released

Avogadro2 0.95

Avogadro2 1.0

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