PhysDock / screening_tmp.sh
Irwiny123's picture
添加PhysDock初始代码
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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