vedifredi

OpenCL unavailable in Singularity with custom CUDA installation path and additional opencl related libraries from linux repository

2

### Version of Singularity: ``` $ singularity --version singularity-ce version 3.11.1 ``` ### Expected behavior Having OpenCL GPU capabilities available inside a sif file with a proprietary simulation software Yasara...

Iterpretation of and candidates selection according to rank and/or confidence

2

I'm a little bit confused regarding selection of the best candidate from multiple ranked ligand poses. I see for instance these result files after a DiffDock run with default settings...