[rDock-list-def] Population failure - not enough diversity?

[Parker de W. <Par...@va...>]

Hello,

Recently I've been developing and training a HTVS campaign using the NCI Diversity set IV as a test set. However when I went to upscale to the full NCI DTP dataset containing ~270,000 compounds I am greeted with the following error:

RBT_DOCKING_ERROR at ../src/lib/RbtPopulation.cxx, line 81
Population failure - not enough diversity

my input is as follows using SF3:

numb=1
for file in ../../compound_screens/SCREEN_NAME/split*sd; do
        rbdock -i $file -o docking/first_run/$numb -r receptor.prm -p dock.prm -n 10 &
        numb=$((numb + 1))
        sleep 20
done

For my input sdf I used openbabel to protonate and generate 3D coordinates before splitting for docking.

If anyone could help I would greatly appreciate it.

Best,
Parker