Prasenjit22/gaussian-rdkit-pipeline

Gaussian-Style RDKit Pipeline (Gradio App)

This Hugging Face Space allows you to generate molecular structures, descriptors, and physicochemical properties from SMILES.

Features

• —Upload a .smi file (batch) or paste SMILES (one per line)
• —Generate 2D and 3D MOL files
• —Calculate lowest-energy conformers
• —Compute 2D and 3D molecular descriptors
• —Compute physicochemical properties: MW, LogP, TPSA, HBD, HBA, Lipinski compliance
• —Download all results as a ZIP

How to use

1. 1.Go to the Gradio interface on this Space.
2. 2.Upload your .smi file or paste SMILES.
3. 3.Click Run Pipeline.
4. 4.Download the resulting ZIP containing all CSVs and MOL files.

Notes

• —Multiple users can run the pipeline simultaneously.
• —For large batches, processing may take a few minutes.

Example

CCO CCN C1CCCCC1