README.md

metadata

title: RDKit API
emoji: 🔬
colorFrom: blue
colorTo: green
sdk: gradio
sdk_version: 4.44.1
app_file: app.py
pinned: false

RDKit API

This is a Hugging Face Space providing API access to various RDKit cheminformatics functions.

Endpoints

• POST /api/name_to_smiles : Convert chemical name to SMILES
• POST /api/name_to_3d_molecule : Generate 3D molecule visualization
• POST /api/smiles_to_mol : Convert SMILES to canonical SMILES
• POST /api/molecular_weight : Calculate molecular weight
• POST /api/logp : Calculate logP (partition coefficient)
• POST /api/tpsa : Calculate topological polar surface area
• POST /api/tpsa : Calculate TPSA (topological polar surface area)
• POST /api/mol_image : Generate 2D molecule image (returns PIL Image)

Usage

To deploy on Hugging Face Spaces, upload this repository.

For local testing, run:

pip install -r requirements.txt
python app.py

The API endpoints can be accessed programmatically using the Gradio client or HTTP requests.