Library MCS save sequence problem
I experience that the Library MCS saves the molecules in wrong order sometimes.
My case is:
The input file is 1m-100.smiles.
Cluster option: Very fast
I select manually the following IDs : 2,3,4,5,6,61,62,79,16,73,56,35,27
I save it as an .sdf file.
If I look at it in the Marvin view then I see different structures in the first three positions. These molecules were selected later.
Do you mean that you'd like to save structures in the order of selection?
Yes, I thought that it saves in the order of selection. In some cases it does, in some cases not.
When it does, it's accidental, just a coincidence. The order follows the internal representation of clusters.
Thanks for the explanation.