resource management transition - StructureBasedScreening
include resource handling in the StructureBasedScreening workflow.
with the upcoming slurm supporting release of snakemake, ressource allocation can be embedded in the workflow. See https://snakemake.readthedocs.io/en/stable/snakefiles/rules.html#snakefiles-resources for elaborated docs.
Specifically, the allowed resources are defined at https://github.com/snakemake/snakemake/blob/SLURM_Executor/snakemake/resources.py in the supported_keys
dict (docs are forthcoming).
Please re-factor the workflow, such that all resources are defined in the workflow. To facilitate users adapting the workflow for their cluster, put all actual resources in the config file and retrieve the rule-specific resource requirement, similar to environment modules per import from the config file.