Commit
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83361d4
1
Parent(s):
d89cdc6
Update main.py
Browse files
main.py
CHANGED
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@@ -15,6 +15,7 @@ from transformMD import GNNTransformMD
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import sys
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import pytraj as pt
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import pickle
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# JavaScript functions
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resid_hover = """function(atom,viewer) {{
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@@ -187,11 +188,18 @@ def predict(pdb_code, pdb_file, topN):
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topN_ind = np.argsort(adaptability)[::-1][:topN]
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pdb = open(pdb_file.name, "r").read()
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# Commenting since the visualizer is not rendered
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# view.addLight([0, 0, 10], [1, 1, 1], 1) # Add directional light from the z-axis
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# view.setSpecular(0.5) # Adjust the specular lighting effect
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@@ -210,17 +218,22 @@ def predict(pdb_code, pdb_file, topN):
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'color': color,
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'alpha': 0.75
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})
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view.zoomTo()
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output = view._make_html().replace("'", '"')
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x = f"""<!DOCTYPE html><html> {output} </html>""" # do not use ' in this input
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callback = gr.CSVLogger()
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import sys
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import pytraj as pt
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import pickle
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import nglview as nv
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# JavaScript functions
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resid_hover = """function(atom,viewer) {{
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topN_ind = np.argsort(adaptability)[::-1][:topN]
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pdb = open(pdb_file.name, "r").read()
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view = nv.NGLWidget()
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view._remote_call("setSize", target="Widget", args=["800px", "600px"])
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view.add_pdbstr(pdb, defaultRepresentation=True)
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view.add_representation("hyperball", selection="all", color_scheme="residueindex")
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# view = py3Dmol.view(width=600, height=400)
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# view.setBackgroundColor('white')
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# view.addModel(pdb, "pdb")
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# view.setStyle({'stick': {'colorscheme': {'prop': 'resi', 'C': 'turquoise'}}})
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# Commenting since the visualizer is not rendered
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# view.addLight([0, 0, 10], [1, 1, 1], 1) # Add directional light from the z-axis
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# view.setSpecular(0.5) # Adjust the specular lighting effect
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'color': color,
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'alpha': 0.75
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})
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output = view.render_notebook()
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#view.zoomTo()
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#output = view._make_html().replace("'", '"')
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x = f"""<!DOCTYPE html><html> {output} </html>""" # do not use ' in this input
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return output, pd.DataFrame(data, columns=['index','element','x','y','z','Adaptability'])
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#return f"""<iframe style="width: 100%; height:420px" name="result" allow="midi; geolocation; microphone; camera;
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#display-capture; encrypted-media;" sandbox="allow-modals allow-forms
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#allow-scripts allow-same-origin allow-popups
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#allow-top-navigation-by-user-activation allow-downloads" allowfullscreen=""
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#allowpaymentrequest="" frameborder="0" srcdoc='{x}'></iframe>""", pd.DataFrame(data, columns=['index','element','x','y','z','Adaptability'])
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callback = gr.CSVLogger()
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