| --- |
| 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 |
|
|
| ```python |
| 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 |
|
|
