# Avogadro 2.0 Roadmap

**URL:** <https://discuss.avogadro.cc/t/avogadro-2-0-roadmap/2619>\
**Category:** Development\
**Created:** [February 8, 2018, 9:35pm UTC](https://discuss.avogadro.cc/t/avogadro-2-0-roadmap/2619 "2018-02-08T21:35:58Z")\
**Posts on this page:** 3\
**Page:** 1

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**Author:** ![ghutchis](https://discuss.avogadro.cc/user_avatar/discuss.avogadro.cc/ghutchis/32/456_2.png) [@ghutchis](https://discuss.avogadro.cc/u/ghutchis)\
**Post date:** [February 8, 2018, 9:35pm UTC](https://discuss.avogadro.cc/t/avogadro-2-0-roadmap/2619/1 "2018-02-08T21:35:58Z")

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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…](https://github.com/OpenChemistry/avogadrolibs/releases/tag/1.94.0)

### 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](https://github.com/OpenChemistry/avogadrolibs/releases/tag/1.95.0)…

### 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.

- 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)

---

<div class="post-metadata">

**Author:** ![ghutchis](https://discuss.avogadro.cc/user_avatar/discuss.avogadro.cc/ghutchis/32/456_2.png) [@ghutchis](https://discuss.avogadro.cc/u/ghutchis)\
**Post date:** [February 8, 2018, 9:38pm UTC](https://discuss.avogadro.cc/t/avogadro-2-0-roadmap/2619/2 "2018-02-08T21:38:47Z")

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IMHO here are some of the biggest needs: (revised June 2021)

- Interactive force field optimization
- ~~Finish Python plugin support including downloader~~
- ~~Residue / fragment / biomolecule support~~
- Build features:
  - ~~Insert fragment~~
  - Insert peptide
  - Insert DNA/RNA

- Render:
  - Labels
  - ~~Forces~~
  - ~~VTK integration (volumetric rendering, etc.)~~

---

<div class="post-metadata">

**Author:** ![ghutchis](https://discuss.avogadro.cc/user_avatar/discuss.avogadro.cc/ghutchis/32/456_2.png) [@ghutchis](https://discuss.avogadro.cc/u/ghutchis)\
**Post date:** [June 27, 2021, 1:02am UTC](https://discuss.avogadro.cc/t/avogadro-2-0-roadmap/2619/3 "2021-06-27T01:02:52Z")

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Here’s the Summer 2021 version:

Help, and feedback are most welcome!

### Avogadro 2.0

- Finish auto-optimize force field support
  - Add force field constraints
  - Force field plugins

- Build features:
  - Insert peptide
  - Insert DNA/RNA

- Render:
  - Labels
  - Cartoon / Ribbon (in progress now)
  - Molecular surfaces
  - Improved shaders / ambient occlusion, etc.
  - Hydrogen bonding
  - Apply color schemes (e.g. custom color, color-by-index, etc.)

- Property Tables
  - Including copy / paste and multiple-select

- Preferences dialog
  - Support for translation / localization