| python ./screening.py \ | |
| -i /home/zhangkexin/Downloads/test_cache/3lck_noshift/systems/Apo_3LCK_A_1.pkl.gz \ | |
| -f /home/zhangkexin/Downloads/test_cache/features \ | |
| -s /home/zhangkexin/Downloads/test_cache/LHL.txt \ | |
| --max_samples 10 \ | |
| --max_rounds 5 \ | |
| --num_samples_per_round 20 \ | |
| --enable_ranking \ | |
| --enable_sidechain_relaxation \ | |
| --enable_physics_correction \ | |
| --output_dir ./no_pocket_no_shift |