diff --git a/VOID/utils/setup.py b/VOID/utils/setup.py index dc5fcca..65ae601 100644 --- a/VOID/utils/setup.py +++ b/VOID/utils/setup.py @@ -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 {} @@ -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 diff --git a/examples/Cation_Anion/job.sh b/examples/Cation_Anion/job.sh index d5a9a27..8c81749 100755 --- a/examples/Cation_Anion/job.sh +++ b/examples/Cation_Anion/job.sh @@ -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"