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copy_colabfold_predictions.py
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copy_colabfold_predictions.py
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#!/usr/bin/env python3
# # -*- coding: utf-8 -*-
# Author: HB & ChatGPT
# Script to copy/rename rank_001 prediction from colabfold_batch to a new directory for running DomainFit
# The file name pattern must be "UniprotID_unrelaxed_rank_001"
import os
import shutil
import sys
def copy_files(source_dir, dest_dir):
# Iterate over all files in the source directory
for filename in os.listdir(source_dir):
if "_unrelaxed_rank_001" in filename and filename.endswith(".pdb"):
# Extract the prefix dynamically
prefix = filename.split("_unrelaxed_rank_001")[0]
# Extract the suffix dynamically
suffix = filename.split("_unrelaxed_rank_001")[1]
new_filename = prefix + '.pdb'
source_file = os.path.join(source_dir, filename)
dest_file = os.path.join(dest_dir, new_filename)
# Copy the file to the destination directory
shutil.copy(source_file, dest_file)
print(f"Copied {source_file} to {dest_file}")
# Json file
source_json_file = source_file.replace('_unrelaxed_rank_001', '_scores_rank_001').replace('.pdb', '.json')
dest_json_file = dest_file.replace('.pdb', '.json')
shutil.copy(source_json_file, dest_json_file)
print(f"Copied {source_json_file} to {dest_json_file}")
if __name__ == "__main__":
print("| copy_colabfold_predictions.py |\nCopy and rename colabfold_batch rank 1 prediction to another folder")
print("Starting\n")
# Check if the number of arguments is correct
if len(sys.argv) != 3:
print("Usage: copy_colabfold_predictions.py source_directory destination_directory")
sys.exit(1)
# Get source and destination directories from command line arguments
source_directory = sys.argv[1]
destination_directory = sys.argv[2]
# Call the function to copy files
copy_files(source_directory, destination_directory)
print("\nDone!\n")