Spaces:
Runtime error
Runtime error
| 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 TPSA (topological polar surface area) | |
| - `POST /api/chemiscope_explorer` : Build a Chemiscope dataset + visualization from a batch of SMILES | |
| - `POST /api/reaction_visualizer` : Generate SVG visualization of chemical reactions from reaction SMILES | |
| - `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: | |
| ```bash | |
| pip install -r requirements.txt | |
| python app.py | |
| ``` | |
| The API endpoints can be accessed programmatically using the Gradio client or HTTP requests. | |
| ## Chemiscope-powered exploration | |
| The new **Chemiscope Explorer** tab leverages the official [`chemiscope` Python package](https://chemiscope.org/docs/python/index.html) plus the standalone Chemiscope web viewer to create rich, shareable datasets directly inside the Space: | |
| 1. Paste up to 12 SMILES (one per line or comma-separated). RDKit generates 3D ETKDG conformers, computes descriptors (MolWt, logP, TPSA, H-bond counts, rotatable bonds) and per-atom Gasteiger charges. | |
| 2. The resulting ASE frames and descriptors are converted into the Chemiscope JSON schema and embedded with the [`chemiscope_standalone.html`](https://chemiscope.org/docs/index.html) viewer so you can explore structures + map plots without leaving the Space. | |
| 3. Download the `.json.gz` artifact and reload it later on [chemiscope.org](https://chemiscope.org/) via the *Load/Save* menu or by hosting it and passing `?load=<url>` to share interactive analyses with collaborators. | |
| This flow keeps the Hugging Face interface lightweight while exposing the full Chemiscope feature set for interactive dataset mining. | |