Reaction Sketcher

Reaction Sketcher Plugin for MoleditPy

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Repo: https://github.com/HiroYokoyama/moleditpy_reaction_sketcher_plugin/

Reaction Sketcher

A comprehensive chemical reaction sketching tool for MoleditPy, allowing users to draw reaction text, arrows, brackets, and annotations directly in the 2D workspace.

Features

  • Reaction Arrows: Standard (Forward), Equilibrium, Resonance, Retrosynthetic, Dashed, and “No Reaction” arrows.
  • Curved Arrows: Electron pushing arrows (Double headed and Fish-hook/Single electron).
  • Annotations: Text boxes, Plus (+), and Minus (-) signs.
  • Shapes & Grouping:
    • Brackets: Square, Round, Curly.
    • Shapes: Circles and Ellipses.
    • Grouping: Select multiple items and press Ctrl+G to group them for easy movement and selection. Use Ctrl+U to ungroup.
    • Quick reaction step: Select structures and press Ctrl+Shift+→ to add a reaction arrow to their right and copy the selection to the right of the arrow.
  • Alignment, Distribution & Flipping:
    • Align selected items: Top, Bottom, Left, Right, Center (Horizontal/Vertical).
    • Distribute items evenly: Horizontally or Vertically.
    • Flip the selection in place about its own centre, horizontally or vertically (text stays readable and single-sided brackets swap side).
  • Enhanced Properties Toolbar:
    • Typography: Change Font family, Size, and Style (Bold, Italic, Underline).
    • Chemistry Mode: Automatic subscripting for chemical formulas (e.g., H2O -> H₂O).
    • Styling: Quick access to Line Width and Color for all reaction items.
  • Show C: Label skeletal carbons (with their implicit hydrogens). Press it with carbons selected to label only those; with nothing selected it labels every carbon. The choice is saved with the project and follows undo/redo.
  • Enhanced Clipboard: Copy and paste molecules alongside reaction items seamlessly.
  • Undo/Redo Support: Fully integrated with the main application’s undo stack.
  • Smart Interaction:
    • Consistent Selection: Atoms show a clear blue rectangle highlight when selected, including skeletal carbons.
    • Angle snapping: 15-degree increments for straight arrows (hold Alt to bypass).
    • Context Menu: Shift+Right-Click on any item to access specific styles or open Advanced Properties.
    • Double-click: Instantly edit Text items.
    • Right-Click: Quick delete of items.

Installation

  1. Download the zip file from Plugin Explorer.
  2. Copy the reaction_sketcher folder into the plugins directory of your MoleditPy installation.
  3. Restart MoleditPy.

Usage

Activation

  • Activate from the menu: Extensions -> Reaction Sketcher....

Tools Overview

The side toolbar provides categorized tools:

  • Selection:
    • Select: Move objects.
    • Alignment Icons: Top, Left, Center V, Center H, Bottom, Right.
    • Distribution Icons: Distribute V, Distribute H.
    • Mirror Icons: Flip the selection horizontally or vertically.
  • Grouping: Group and Ungroup buttons.
  • Arrows: Standard, Dashed, No Rxn, Equilibrium, Resonance, Retro.
  • Curved Arrows: Double headed (2e-) and Fish-hook (1e-).
  • Shapes: Bracket (Right-click for Square/Round/Curly) and Circle/Rectangle.
  • Text & Signs: Plus/Minus signs and Text boxes.

Customization

Basic Actions:

  • Right-Click: Delete the item under cursor.
  • Shift + Right-Click: Open Context Menu for quick style changes.
  • Advanced Settings: Accessible via Context Menu -> Advanced Settings. Save templates as “Default” to apply them automatically to new items.

Tips

  • Mode Isolation: Reaction drawing tools are strictly active only in Reaction Mode. Standard molecular editing is unaffected.
  • 3D Conversion: The “Convert to 3D” button is disabled while in Reaction Mode to preserve annotations.
  • Curve Control: Use the orange control points to adjust the arc of curved arrows.
  • Image Export: File -> Export -> 2D Formats (PNG/SVG) includes the reaction items while Reaction Mode is active.
  • Angle Snap: Hold Alt to draw arrows at free angles.

License & Disclaimer

This project is licensed under the GNU Lesser General Public License v3.0 (LGPLv3) - see the LICENSE file for details. As open-source software, it is provided ‘as is’ without warranty of any kind, and the author assumes no responsibility or liability for the results. Although outputs have been carefully verified, users are strongly encouraged to independently check and validate them for critical applications (such as publications). If you encounter any bugs, please open an issue.

Licensing scope

First-party code in this migration is LGPL-3.0-or-later. See LICENSE, COPYING and dependency/provenance terms. Third-party components and historical releases retain their own terms.