This project is a simple JavaScript-based molecular editor. It was created because only a few JS-based molecular editors are currently available. The current version is a pre-alpha prototype with a very minimal user interface.
Avogadro2 and the rowan are excellent alternatives. However, this project was initiated as a foundation for future work and experimentation.
Live Demo: https://kangmg.github.io/simpledit/
Documentation:
# Clone the repository
git clone https://github.com/kangmg/simpledit.git
cd simpledit
# Install dependencies
npm install
# Start development server
npm run dev
# Opens at http://localhost:3000
# Build for production
npm run build
# Generate API documentation
npm run docs- Interactive 3D Editor: Click-and-drag interface for building molecules
- Selection Tools: Rectangle and lasso selection modes
- Advanced Geometry Manipulation:
- Fragment-based geometry engine with rigid body mechanics
- Real-time bond length, angle, and dihedral adjustments
- Smart fragment detection for precise molecular control
- Full Console Integration:
- 30+ commands with aliases for efficient workflows
- Batch command execution with heredoc support
- Command history and auto-completion
- Multi-Molecule Management:
- Unlimited molecules with independent undo/redo history
- Smart copy/paste/merge with collision avoidance
- Per-molecule visual settings
- Intelligent Group Substitution:
- Vector-aligned fragment replacement
- Automatic dummy atom detection
- Preservation of molecular geometry
- Multiple Camera Modes: Orbit and trackball controls with perspective/orthographic projection
- Comprehensive Testing: 19 test suites covering all functionality
- LLM integration
- rdkit-js integration for 2D/SMILES sync and broader file format support
- ASE integration for in-editor calculations with community packages/calculators
- Additional molecule building features
- enhanced ligand substitution
- hybridization & steric number aware positioning
- multi-coordinate driving deformations