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nothing changed just formatting
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Pau Ferri-Vicedo committed Nov 18, 2024
1 parent 6c8d152 commit e6083b6
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Showing 2 changed files with 3 additions and 13 deletions.
14 changes: 2 additions & 12 deletions VOID/utils/setup.py
Original file line number Diff line number Diff line change
Expand Up @@ -13,11 +13,7 @@ def get_module_classes(self, module):

def get_docker_kwargs(self, docker_class):
if self.args["docker"] in ["mcdocker", "mcsuccess"]:
return {
k: self.args[k]
for k in ["temperature", "temperature_profile"]
if k in self.args
}
return {k: self.args[k] for k in ["temperature", "temperature_profile"] if k in self.args}

return {}

Expand All @@ -29,13 +25,7 @@ def get_docker(self):
fitness = self.get_fitness()
host, guest = self.get_structures()

docker = cls(
host=host,
guest=guest,
sampler=sampler,
fitness=fitness,
**self.get_docker_kwargs(cls)
)
docker = cls(host=host, guest=guest, sampler=sampler, fitness=fitness, **self.get_docker_kwargs(cls))

return docker

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2 changes: 1 addition & 1 deletion examples/Cation_Anion/job.sh
Original file line number Diff line number Diff line change
Expand Up @@ -13,5 +13,5 @@ echo "If job fails to reach a final pose you can tune --threshold_catan, --thres
echo ""
echo "Running Monte Carlo docking"
echo ""
python3 ../../scripts/dock.py structure.cif DEB+.xyz -d mcsuccess -s random -f min_catan_distance -o mcdocked --threshold_catan 3.1 --threshold 1.5 --attempts 20000 --cation_indexes 225 --acid_sites 84,92,90,96
python3 ../../scripts/dock.py structure.cif DEB+.xyz -d mcsuccess -s random -f min_catan_distance -o mcdocked --threshold_catan 3.1 --threshold 1.5 --attempts 20000 --cation_indexes 225 --acid_sites 76,84,92,96
echo "Final pose save to mcdocked folder"

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