Create 3D Molecular Structures in Python Using RDKit

Create 3D Molecular Structures in Python Using RDKit | Step-by-Step Tutorial
In this video, I demonstrate how to create a 3D molecular structure using Python with the powerful RDKit library. We start by building a molecule from its SMILES notation, add hydrogen atoms, generate 3D coordinates, and optimize the geometry using the MMFF force field. This example features Ethanol as the molecule of choice. Whether you're a beginner in cheminformatics or working on molecular modeling, this tutorial is a great place to start!

📌 Key Steps Covered:

Creating molecules from SMILES

Adding hydrogen atoms

Generating 3D coordinates

Optimizing geometry using MMFF

Visualizing the 3D structure

🔧 Tools Used:

Python

RDKit

💡 Perfect for students, researchers, or developers working in computational chemistry, bioinformatics, or drug discovery.

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