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GLambard / SMILES-X

Autonomous characterization of molecular compounds from small datasets without descriptors
MIT License
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Minorfixes #1

Closed egracheva closed 5 years ago

egracheva commented 5 years ago

Changed printing the message about the data augmentation. Have put it inside of the if condition, added notification when no augmentation has been required.

# print("***Data augmentation.***\n")
    # data augmentation or not
    if augmentation == True:
        canonical = False
        rotation = True
    else:
        canonical = True
        rotation = False

->

# data augmentation or not
    if augmentation == True:
        print("***Data augmentation.***\n")
        canonical = False
        rotation = True
    else:
        print("***No data augmentation has been required.***\n")
        canonical = True
        rotation = False