Hello,

I have an sd file containing calculated docking solutions for a dataset of 145 ligands. The docking calculation was performed with GOLD; and 3 top-scored solutions were calculated for each of the 145 ligands (total 435 conformations). For each ligand in the sd file, the three calculated docking solutions are ranked by the highest fitness function...

If we consider the obtained solutions (three for each ligand) as separate clusters (total 145 clusters constructed of three solutions each), how to extract just the top-scored solutions from each cluster and save them as a single sd file in PP?

I already tried something, such as saving each cluster as separate sd file (through Grouping and RunToCompletion), but I can't extract the first molecule (top-scored solution) from each of the extracted sd clusters...

I'll appreciate any help in solving this issue...

Thanks in advance,

Nikola