Library MCS save sequence problem

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.





Attila Katona

Do you mean that you'd like to save structures in the order of selection?





Miklos

Yes, I thought that it saves in the order of selection. In some cases it does, in some cases not.





Attila

When it does, it's accidental, just a coincidence. The order follows the internal representation of clusters.

Thanks for the explanation.





Attila