Hi,
I am using ChimeraX to visualize AlphaFold models and display the PAE plot with:
alphafold pae #1 /path/to/confidences.json
I would like to save only the PAE plot (not the 3D structure view) as a .png or .pdf file. I have 50 simulations so I am looking an efficient way (by command line) to do this.
What is the correct command to save the PAE plot image in ChimeraX ?
Thanks a lot!
1 answer
First, to all, see also the main thread & comments section of this related post: How to keep the same view for different AlphaFold 3 simulations in ChimeraX?.
Hi Picasa
Try this:
import os
import sys
def run(session, pdb_path, pae_path, output_path):
from chimerax.core.commands import run as cxrun
from chimerax.alphafold import show_pae_plot
cxrun(session, f'open {pdb_path}')
cxrun(session, f'alphafold pae #1 {pae_path}')
pae_tool = show_pae_plot(session)
pae_tool.save_image(output_path)
def run_script(session):
# Entry point for ChimeraX
# This function is called when using `chimerax --script save_pae_only.py ...`
import sys
args = sys.argv[-3:] # expects last 3 args to be: pdb, pae, output
run(session, *args)
if __name__ == "__main__":
# Entry point for regular Python execution (optional but for completeness)
pdb_path = sys.argv[1]
pae_path = sys.argv[2]
output_path = sys.argv[3]
os.system(f'chimerax --nogui --script "save_pae_only.py {pdb_path} {pae_path} {output_path}"')
This implementation enables you to call it directly with python via:
python save_pae_only.py model1.pdb pae1.json output1.png
or you could also use chimerax like so:
chimerax --nogui save_pae_only.py model1.pdb pae1.json output1.png
If it doesnt work please let me know
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