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Runtime error
Vaishnav14220
commited on
Commit
·
f1e54b3
1
Parent(s):
03acb00
Update 3D molecule viewer to use 3Dmol.js instead of py3Dmol
Browse files- app.py +25 -12
- requirements.txt +1 -3
app.py
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@@ -2,7 +2,6 @@ import gradio as gr
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from rdkit import Chem
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from rdkit.Chem import Descriptors, Draw, AllChem
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import cirpy
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import py3Dmol
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# RDKit API with multiple endpoints
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@@ -75,17 +74,31 @@ def name_to_3d_molecule(name: str) -> str:
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# Optimize geometry
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AllChem.MMFFOptimizeMolecule(mol)
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# Convert to
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# Create 3D viewer
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except Exception as e:
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raise gr.Error(f"Error creating 3D molecule: {str(e)}")
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from rdkit import Chem
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from rdkit.Chem import Descriptors, Draw, AllChem
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import cirpy
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# RDKit API with multiple endpoints
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# Optimize geometry
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AllChem.MMFFOptimizeMolecule(mol)
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# Convert to SDF format (contains 3D coordinates)
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sdf_string = Chem.SDWriter.GetText(mol)
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# Create HTML with embedded 3D viewer using 3Dmol.js
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html_content = f"""
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<!DOCTYPE html>
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<html>
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<head>
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<script src="https://3dmol.csb.pitt.edu/build/3Dmol-min.js"></script>
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</head>
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<body>
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<div id="container" style="width: 400px; height: 400px; position: relative;"></div>
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<script>
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let viewer = $3Dmol.createViewer($("#container"));
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let sdf = `{sdf_string}`;
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viewer.addModel(sdf, "sdf");
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viewer.setStyle({{'stick': {{}}}});
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viewer.zoomTo();
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viewer.render();
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</script>
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</body>
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</html>
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"""
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return html_content
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except Exception as e:
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raise gr.Error(f"Error creating 3D molecule: {str(e)}")
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requirements.txt
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@@ -2,6 +2,4 @@
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rdkit
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gradio==4.44.1
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huggingface_hub==0.19.4
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cirpy
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py3Dmol
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# Updated for 3D molecule viewer
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rdkit
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gradio==4.44.1
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huggingface_hub==0.19.4
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cirpy
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