I’ve placed various 2.0 roadmaps on different sites. It’s probably easiest to paste it here for discussion.
Roadmap for Avogadro v2 Development
Avogadro 1.91
August 2018
- Expanded support for import / export
- Improved draw tool
- Improved automatic adjustment of hydrogens
- Automatic bond order - short bonds are double or triple
- Improved crystal / materials support (GSoC project)
- Integration with spglib to perceive space groups
- Symmetrize unit cells
- Reduce to primitive cells
Avogadro 1.92
Released Oct 2018
Avogadro 1.93
Released Feb 2020
Avogadro 1.94
Released June 2021
- Insert fragment
- Drag-and-drop files
- Cp2k input
- OpenMM input
- Download from PDB
- Rotate selected fragment
- Many more features and bug-fixes…
Avogadro 1.95
Released August 2021
- Protein ribbon / cartoon rendering
- Atom / residue labels
- New “layer” system
- Apply color schemes to atoms and residues
- Install and update translations
- Many more features and bug-fixes…
Avogadro 1.96
Released June 2022
- Property tables for atoms, bonds, angles, torsions, residues
- Insert DNA/RNA
- Close contact rendering
- Create new layer from selection
- Focus / unfocus on selected atoms
- Label editor and custom labels for atoms
- Many more features and bug fixes…
Avogadro 1.97
Released July 21, 2022
- Translation / localization
- Molecular, solvent accessible, and solvent-excluded surfaces
- Mapped electrostatic potential (ESP) on molecular surfaces
- Includes optional surface smoothing
- Hydrogen bond, halogen bond, chalcogen bond rendering
- Color atoms by partial charge
- Includes models from Open Babel (Gasteiger, EEM, MMFF94)
- Includes Python scripts for GFN2 and AM1-BCC / Antechamber
- Help menu with links to forum, website, bug reporting
- Now supports VTK 9
- Many more features and bug fixes…
Avogadro 1.98
- Improved rendering including ambient occlusion
- New template tool for assembly of inorganic complexes and ligands / functional groups
- Better perception of bond orders
- New forcefield framework supporting external Python scripts (e.g., XTB, ASE, ANI-2x, etc.)
- Align tool
- Manual translate / rotate dialog
- Integration with 3Dconnexion input devices on Mac and Windows
- Fetch molecule names from PubChem
- Commands to create centroid and center-of-mass points
- Improved “fill unit cell”
- Preview images of insert molecule fragments and import crystals
- Build improvements, including initial support for Qt6
- Add a generic compchem output reader
- Initial scripting support
General needs:
- Selection Tool & Menu
- Needs a selection box
- Selection needs to be undo/redo-able
- Many features need to be “selection enhanced”
- Residue / fragment support
- Translation Setup (via Weblate)
- Hydrogen geometry
- Force field implementation (Lennard-Jones, UFF)
Support for Python script interfaces- Frozen atoms
- Adapt obmm Open Babel tool (IO with Cjson)
- Constraints
- Auto-optimize tool
- Open Babel Conformer Search
- Plugin downloader
- Download input generators
- Download python IO layer
- Search paths for fragments, etc.
- Download / update translations
Tool needs:
- Selection
- Eye candy interaction rendering
- Rotate around center-of-geometry
- Align tool
- Auto-rotate tool
Extension needs:
- View along axes
- Re-center view
- Improved force field support
- Auto-optimize
- Freeze
- Constraints
- Selection
- Properties Tables
- Need bond, angle, torsion, non-bonded iterators
- Spectra
- Vibrations
- Plotting IR, UV/Vis, NMR, etc.
- Orbital table
- Build features
- Insert SMILES
- Insert fragment
- Insert peptide
- Insert DNA/RNA (via FASTA format)
- Crystal structures
- Crystallography
- Perceive / Set space group
- Fill unit cell
- View Miller Plane
- Generate slab
Rendering needs:
- Labels
- Dipole moment
- Cartoon
- Needs residue support
- Hydrogen bonding
- Forces
- Settings Dialogs - couple of examples already there
- Color plugins
- Configure element colors
- Valence check
- Hybridization
- Partial charge
- Enable ambient occlusion, depth-of-field on all rendering types
- Volume density, contours (VTK integration)
Interface Polish
- Settings / Preferences
- Custom atomic colors
- Custom radii
- Menu reorganization
- Help menu
- Links to website, manual, bug reporting, etc.
- Help menu
- Mac polish
Scripting
- Python Bindings
- Core classes
- Jupyter integration
- RPC calls
- Open / Load File
- Save File
- Save Graphics
- Basic commands
- Save Movie
- Python terminal
- “Shortcut” commands (e.g., select atom 5)