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 with open("outline_all.svg", "r") as f: return f.read(), "outline_all.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("Vectorize") html = gr.HTML("") out_file = gr.File(label="Download SVG") btn.click(None, [style], [view_str, chains, hidden_style], js="(x) => [document.getElementById('viewMatrixResult').value, document.getElementById('chains').value], x") # # 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()