Serve Chemiscope viewer via chemiscope.org iframe

app.py

@@ -2,6 +2,7 @@ import plotly.graph_objects as go
 import numpy as np
 import json
 import re
+import urllib.parse
 import urllib.request
 
 import chemiscope
@@ -283,8 +284,42 @@ def _extract_gasteiger_charges(mol: Chem.Mol):
     return charges
 
 
-def _build_chemiscope_embed(dataset_payload: dict) -> str:
-    """Create a standalone iframe with the Chemiscope viewer and dataset content."""
+def _infer_space_origin():
+    """Best-effort detection of the public Space base URL."""
+    for key in ("SPACE_HTTP_URL", "SPACE_URL"):
+        candidate = os.environ.get(key)
+        if candidate:
+            return candidate.rstrip("/")
+
+    space_id = os.environ.get("SPACE_ID")
+    if space_id and "/" in space_id:
+        owner, space = space_id.split("/", 1)
+        safe_space = space.replace("_", "-")
+        return f"https://{owner}-{safe_space}.hf.space"
+
+    return ""
+
+
+def _build_chemiscope_embed(dataset_payload: dict, dataset_path: str) -> str:
+    """Create HTML content for Chemiscope visualization, preferring hosted datasets."""
+    space_origin = _infer_space_origin()
+    if space_origin and dataset_path:
+        relative_path = Path(dataset_path).as_posix()
+        dataset_url = f"{space_origin}/file={urllib.parse.quote(relative_path)}"
+        iframe_src = f"https://chemiscope.org/?load={urllib.parse.quote(dataset_url, safe='')}"
+        return (
+            "<div style='width:100%;'>"
+            "<iframe "
+            "title='Chemiscope explorer' "
+            "style='width:100%;height:620px;border:none;border-radius:8px;' "
+            f"src='{iframe_src}'></iframe>"
+            "<p style='font-size:0.9em;margin-top:0.5rem;'>"
+            "Open in a new tab if the viewer looks blank: "
+            f"<a href='{iframe_src}' target='_blank' rel='noopener'>chemiscope.org</a>"
+            "</p>"
+            "</div>"
+        )
+
     template_html = _load_chemiscope_template()
     dataset_json = json.dumps(dataset_payload, ensure_ascii=False, separators=(",", ":"))
     combined = template_html + dataset_json
@@ -292,7 +327,7 @@ def _build_chemiscope_embed(dataset_payload: dict) -> str:
     return (
         "<div style='width:100%;'>"
         "<iframe "
-        "title='Chemiscope explorer' "
+        "title='Chemiscope explorer (offline fallback)' "
         "style='width:100%;height:620px;border:none;border-radius:8px;' "
         f"src='data:text/html;base64,{encoded}'></iframe>"
         "<p style='font-size:0.9em;margin-top:0.5rem;'>"
@@ -390,7 +425,7 @@ def smiles_to_chemiscope_dataset(smiles_block: str):
         settings=settings,
     )
 
-    viewer_html = _build_chemiscope_embed(dataset)
+    viewer_html = _build_chemiscope_embed(dataset, tmp_file.name)
     return viewer_html, tmp_file.name
 
 
@@ -774,7 +809,7 @@ chemiscope_interface = gr.Interface(
         placeholder="One SMILES per line or comma separated (max 12 molecules).",
     ),
     outputs=[
-        gr.HTML(label="Chemiscope Viewer", sanitize_html=False),
+        gr.HTML(label="Chemiscope Viewer"),
         gr.File(label="Chemiscope Dataset (.json.gz)"),
     ],
     api_name="chemiscope_explorer",