代码: 全选
ZINC22760753
Detected 4 CPUs
Reading input ... done.
Setting up the scoring function ... done.
Analyzing the binding site ... done.
Using random seed: -840522670
Performing search ... done.
Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -4.5 0.000 0.000
2 -4.5 1.308 2.364
3 -4.4 1.987 3.091
4 -4.3 3.220 6.599
5 -4.3 2.274 3.562
6 -4.2 4.082 7.183
7 -4.2 2.454 5.251
8 -4.2 1.985 3.282
9 -4.1 4.041 7.633
Writing output ... done.
=======================
ZINC22760757
Detected 4 CPUs
Reading input ... done.
Setting up the scoring function ... done.
Analyzing the binding site ... done.
Using random seed: 180843744
Performing search ... done.
Refining results ... done.
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -4.5 0.000 0.000
2 -4.4 2.471 6.750
3 -4.3 1.685 6.812
4 -4.3 3.693 7.234
5 -4.3 1.882 2.602
6 -4.2 3.348 7.418
7 -4.2 3.179 4.780
8 -4.2 5.332 7.767
Writing output ... done.
1.先删去重复的ZINC行。
2.先提取ZINC*作为名称,在提取下面数据中“1”后面的这个数字,如:
ZINC22760757 -4.5
二者之间最好以TAB键隔开,将来方便导入excel中。
我的数据非常长,人工处理不可能完成,只能求助热心战友帮忙编个程序。