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import os
import json
import gradio as gr
from gradio_moleculeview import moleculeview
import cellscape
def predict(input_mol, style, view_str, chains):
# write view to file
with open("view_matrix", "w") as f:
f.write(json.loads(view_str))
chain_str = ""
chain_dict = json.loads(chains)
# sort keys in dict and add colors to chain_str
for chain in sorted(chain_dict.keys()):
chain_str += f" '{chain_dict[chain]}'"
if style == "Goodsell3D":
os.system(f"cellscape cartoon --pdb {input_mol.name} --outline residue --depth_shading --depth_lines --colors {chain_str} --depth flat --back_outline --view view_matrix --save outline_all.svg")
elif style == "Contour":
os.system(f"cellscape cartoon --pdb {input_mol.name} --outline residue --depth_contour_interval 10 --colors {chain_str} --depth contours --back_outline --view view_matrix --save outline_all.svg")
else:
os.system(f"cellscape cartoon --pdb {input_mol.name} --outline chain --colors {chain_str} --depth flat --back_outline --view view_matrix --save outline_all.svg")
#read content of file
print(os.stat("outline_all.svg").st_size / (1024 * 1024))
os.system("inkscape outline_all.svg --actions='select-all;path-simplify;export-plain-svg' --export-filename pdb_opt.svg")
print(os.stat("outline_all.svg").st_size / (1024 * 1024))
with open("pdb_opt.svg", "r") as f:
return f.read(), "pdb_opt.svg"
with gr.Blocks() as demo:
gr.Markdown("# PDB2Vector")
style = gr.Radio(value="Flat", choices=["Flat", "Contour", "Goodsell3D"], label="Style")
inp = moleculeview(label="Molecule3D")
view_str = gr.Textbox("viewMatrixResult", label="View Matrix", visible=False)
chains = gr.Textbox("chainsResult", label="Chains", visible=False)
hidden_style = gr.Textbox(visible=False)
btn = gr.Button("1. Save state")
btn2 = gr.Button("2. Vectorize")
html = gr.HTML("")
out_file = gr.File(label="Download SVG")
btn.click(None, style, [view_str, chains, hidden_style], js="(style) => [document.getElementById('viewMatrixResult').value, document.getElementById('chains').value, style]") #
btn2.click(predict, [inp, style, view_str, chains], [html, out_file])
# on change of chains trigger, rendering
# view_str.change(predict, [inp, style, view_str, chains], [html, out_file])
# chains.change(predict, [inp, style, view_str, chains], [html, out_file])
# hidden_style.change(predict, [inp, style, view_str, chains], [html, out_file])
if __name__ == "__main__":
demo.launch()
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