Unknown order of ligands in the output

[zas97]

When running the docking with multiple outputs unidock outputs multiple result tables like this:

mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -3.831 0 0
2 -3.684 2.658 6.848
3 -3.666 1.701 2.356
4 -3.461 3.342 4.128
5 -3.41 2.555 6.048
6 -3.383 2.074 2.804
7 -3.359 3.107 5.498
8 -3.341 1.6 2.038
9 -3.341 3.783 7.032
10 -3.332 2.471 3.668

mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -3.602 0 0
2 -3.481 4.375 6.457
3 -3.376 4.149 9.279
4 -3.324 2.386 4.355
5 -3.202 3.606 7.047
6 -3.116 2.965 5.111
7 -3.079 3.967 5.011
8 -2.991 3.042 6.707
9 -2.96 3.275 5.307
10 -2.871 2.056 4.129

mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -2.309 0 0
2 -2.189 4.699 7.688
3 -2.072 2.906 6.371
4 -1.944 3.511 4.752
5 -1.935 3.505 5.306
6 -1.929 3.16 5.741
7 -1.877 2.258 3.72
8 -1.871 2.779 4.678
9 -1.853 3.128 6.29
10 -1.838 3.744 7.309
poses saveing time: 16
Batch 1 running time: 2777ms

My question is: does the first table correspond to the first ligand in the unidock command or is there a decided order by unidock?

[ysyecust]

Hi @zas97 , The results will first be recorded in the output sdf file, and secondly, the table output by the terminal is output in order according to the size of the ligand.

[zas97]

Thanks for the response, where can I find this sdf file, on the output folder I only have pdqt file with the poses for each ligand. Also is it from biggest to smallest or from smallest to biggest, and could you point me to the function in the code that calculates the size of the ligand?