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A newer version of the Gradio SDK is available: 6.2.0

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metadata
title: ORD Reagent Index Builder
emoji: 🧪
colorFrom: blue
colorTo: purple
sdk: gradio
app_file: app.py
pinned: false
license: apache-2.0

ORD Reagent Index Builder

Fast search index builder for the Open Reaction Database (2.7M reactions) on Hugging Face Spaces.

Features

✅ No Docker - Pure Python with Gradio
✅ Fast - 10-20 minutes on HF servers
✅ Simple - Single click to start
✅ Smart - PubChem chemical name lookup
✅ Streaming - Memory-efficient processing

Setup

  1. Space created with Gradio SDK
  2. Add HF_TOKEN as a Space secret
  3. Click "Start Building Index"
  4. Watch the progress
  5. Dataset auto-uploads to smitathkr1/ord-reagent-index

Usage 

from datasets import load_dataset

# Load the index
ds = load_dataset('smitathkr1/ord-reagent-index')

# Search for SMILES
smiles_results = ds.filter(lambda x: x['search_term'] == 'c1ccccc1' and x['search_type'] == 'smiles')

# Search for reagent names
name_results = ds.filter(lambda x: x['search_term'].startswith('water'))

Performance

  • Local PC: 45-60 minutes
  • HF Spaces: 10-20 minutes
  • Speedup: 10-15x faster!

About

Built with:

  • Gradio - Web UI
  • Hugging Face Datasets - Data handling
  • PubChem - Chemical name lookup