Commit eae10d18 authored by nsoler's avatar nsoler
Browse files

admin cc scripts

parent 0fc3334d
Pipeline #2397 failed with stages
in 2 minutes and 3 seconds
...@@ -6,7 +6,7 @@ from chemicalchecker.core.chemcheck import ChemicalChecker ...@@ -6,7 +6,7 @@ from chemicalchecker.core.chemcheck import ChemicalChecker
from get_repo_version import cc_repo_version from get_repo_version import cc_repo_version
#VERSION= "2020_02" #VERSION= "2020_02"
def export_features_sign0(destination="/aloy/scratch/nsoler/CC_related/EXPORT_SIGN/sign0_features", cc_repo=None): def export_features_sign0(destination="/aloy/scratch/nsoler/CC_related/EXPORT_SIGN/sign0_features", spaces="ABCDE", cc_repo=None):
if cc_repo is None: if cc_repo is None:
cc_repo = cc_repo_version() cc_repo = cc_repo_version()
...@@ -30,12 +30,22 @@ def export_features_sign0(destination="/aloy/scratch/nsoler/CC_related/EXPORT_SI ...@@ -30,12 +30,22 @@ def export_features_sign0(destination="/aloy/scratch/nsoler/CC_related/EXPORT_SI
cc = ChemicalChecker(cc_repo) cc = ChemicalChecker(cc_repo)
for space in "ABCDE": for space in spaces:
for num in (1, 2, 3, 4, 5): for num in (1, 2, 3, 4, 5):
ds= space+str(num)+'.001' ds= space+str(num)+'.001'
tmpdir=os.path.join(destination, ds)
if not os.path.exists(tmpdir):
try:
os.makedirs(tmpdir)
except Exception as e:
print("WARNING", e)
continue
sign0tmp = cc.get_signature('sign0', 'full', ds) sign0tmp = cc.get_signature('sign0', 'full', ds)
sign0tmp.export_features(destination) sign0tmp.export_features(destination)
if __name__== '__main__': if __name__== '__main__':
destination="/aloy/scratch/nsoler/CC_related/EXPORT_SIGN/sign0_features" destination="/aloy/scratch/nsoler/CC_related/EXPORT_SIGN/sign0_features"
export_features_sign0(destination=destination) export_features_sign0(destination=destination, spaces="A")
\ No newline at end of file \ No newline at end of file
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