A PyQt5 and VPython-based molecular viewer for visualizing molecules from .xyz files.
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Loads molecular structures from
.xyzfiles. -
Draws bonds based on atomic distances. The bond detection logic used a threshold of 1.3 × (r₁ + r₂) to create bonds, where r₁ and r₂ are the covalent radii of the two atoms. For example, consider two carbon atoms, each with a covalent radius of 0.6, the threshold is computed as follows: 1.3 × (0.6 + 0.6) = 1.56.
- Python 3.x
- PyQt5
- VPython
- Install dependencies and run the application.
- Click "Open" to load an .xyz molecular file. The program will visualize atoms and bonds in 3D. By holding the pad/mouse you can rotate the molecule and zoom.
This project is licensed under the MIT License.