first add

clean_vina_jobs.sh

@@ -0,0 +1,29 @@
+#!/bin/bash
+# 用法: ./clean_vina_jobs.sh 12
+N=${1:-12}
+
+# 删除 vina_docking{1..N}_cpu_job_*.out
+for i in $(seq 1 $N); do
+    rm -f vina_docking${i}_cpu_job_*.out
+done
+
+# 删除 submit_vina{1..N}.sh
+for i in $(seq 1 $N); do
+    rm -f submit_vina${i}.sh
+done
+
+# 删除 ligand/pdbqt{1..N} 目录
+for i in $(seq 1 $N); do
+    rm -rf ligand/pdbqt${i}
+done
+
+# 删除 result/batch_docking{1..N}.log
+for i in $(seq 1 $N); do
+    rm -f result/batch_docking${i}.log
+done
+
+# 删除 result/poses{1..N} 目录
+for i in $(seq 1 $N); do
+    rm -rf result/poses${i}
+done
+