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import gradio as gr
from gradio_molecule3d import Molecule3D
import os
example = Molecule3D().example_inputs()
reps = [
{
"model": 0,
"chain": "",
"resname": "",
"style": "stick",
"color": "whiteCarbon",
"residue_range": "",
"around": 0,
"byres": False,
"visible": False
}
]
def predict(x):
print("predict function", x)
print(x.name)
return x
with gr.Blocks() as demo:
gr.Markdown("# Molecule3D")
inp = Molecule3D(label="Molecule3D", reps=reps)
out = Molecule3D(label="Output", reps=reps)
btn = gr.Button("Predict")
gr.Markdown("""
You can configure the default rendering of the molecule by adding a list of representations
<pre>
reps = [
{
"model": 0,
"chain": "",
"resname": "",
"style": "cartoon",
"color": "whiteCarbon",
"residue_range": "",
"around": 0,
"byres": False,
"visible": False,
},
{
"model": 0,
"chain": "A",
"resname": "HIS",
"style": "stick",
"color": "red",
"residue_range": "",
"around": 0,
"byres": False,
"visible": False,
}
]
</pre>
""")
btn.click(predict, inputs=inp, outputs=out)
if __name__ == '__main__':
demo.launch()
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