chembl/FPSim2

FPSim2Cuda.py - "list index out of range"

Closed this issue · 3 comments

JanoschMenke commented

Hey I am running a for-loop over multiple queries
However, for some Queries the FPSIM2Cuda.py throws the Error List index out of errors

And it points to this line:
subset_size = int(fp_range[1] - fp_range[0])

For other queries is works just fine.
Do you know what could cause the error

eloyfelix commented

Glad to hear that there is people using the GPU functionality :)

After excluding compounds that won't make the threshold there are no remaining compounds to run. It means that compounds that crash are compounds that will not find any similar compound above your threshold.

This shouldn't be happening if using CPU (it's sorted there).

I'll check it and try to release a new version over the weekend.

  • 👍1
JanoschMenke commented

Are you serious? The GPU functionality is awesome :)
Okay thanks for the explanation. Then a try will do the trick

eloyfelix commented

thanks for reporting and for your feedback!
New release is out so as soon as conda-forge building system spots the new version we'll have a new version in the repository.