b1ro/protein_design

1#!/bin/bash2 3# Define variables4OUTPUT_PATH="output/partial_diffusion"5INPUT_PDB="1LCI.pdb"6NUM_DESIGNS=107DIFFUSION_STEPS=1008 9# Create output directory if it doesn't exist10mkdir -p $OUTPUT_PATH11 12# Download the PDB file13if [ ! -f "$INPUT_PDB" ]; then14    wget https://files.rcsb.org/download/1LCI.pdb -O $INPUT_PDB15fi16 17# Run the partial diffusion18python ./scripts/run_inference.py \19    inference.output_prefix=$OUTPUT_PATH \20    inference.input_pdb=$INPUT_PDB \21    'ppi.hotspot_res=[A294,A134,A131,A459]' \22    inference.num_designs=$NUM_DESIGNS \23    denoiser.noise_scale_ca=0 \24    denoiser.noise_scale_frame=025