Avogadro Roadmap

Roadmap for Avogadro v2 Development

Avogadro2 0.9

Released

General needs:

• Selection Tool & Menu - Geoff
• Hydrogen geometry - Geoff
  • 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
  • Undo / redo
  • Paste into active molecule
• 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 (crash.avogadro.cc)

Tool needs:

• Selection - Marcus
• Tool Priorities (i.e., tool order) - Marcus
• Draw tool enhancements - Geoff
  • Keyboard shortcuts
  • Formal charge, hybridization
  • Automatic bond length change, too long => no bond
  • Auto-adjust hydrogens
• Eye candy interaction rendering
• Rotate around center-of-mass

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
  • 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 space group
  • 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.
• Mac polish - Geoff
  • Info.plist (and other icons)
  • Missing dialog icon (Mac) - Geoff
  • Remove Mac menu icons
  • Mac laptop keys (no 3-button mouse) - Geoff
  • Fix high-resolution icons