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applicability domain script
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lhm30 committed Mar 4, 2015
1 parent ca6db78 commit 1814aca
Showing 1 changed file with 4 additions and 5 deletions.
9 changes: 4 additions & 5 deletions show_ad_10percent.py
Original file line number Diff line number Diff line change
Expand Up @@ -12,19 +12,18 @@
import getpass

def login():
user = raw_input(" Enter Username for PIDGIN DB [%s]: " % getpass.getuser())
user = raw_input("Enter Username for PIDGIN DB [%s]: " % getpass.getuser())
if not user:
user = getpass.getuser()

pprompt = lambda: (getpass.getpass(), getpass.getpass(' Retype password: '))
pprompt = lambda: (getpass.getpass(), getpass.getpass('Retype password: '))

p1, p2 = pprompt()
while p1 != p2:
print(' Passwords do not match. Try again')
print('Passwords do not match. Try again')
p1, p2 = pprompt()
samples = raw_input(" Enter Number of Samples: ")

return user, p1, int(samples)
return user, p1

def calcNormalFingerprints(smiles):
m1 = Chem.MolFromSmiles(smiles)
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