Open tsa87 opened 9 months ago
The time in the table refers to the inference time in binding pose prediction task
Does the binding pose prediction task include the time for docking.py
? I believe calling docking.py
is required to compute the coordinates for the atoms based on the predicted intermolecular distance.
This time is just the time for model inference in this task.
In the Uni-Mol paper, the average number of seconds per ligand is 0.2.
I tried running the docking pose prediction on the provided
test.lmdb
and the run time took much longer than expected on a single RTX 3090. The average time was about 3 seconds per ligand. Were anything done to improve the run time of this?This step was relatively fast ~36 seconds:
But this step took around 15 mins for 285 ligand/pocket pairs.