# Path: molml/features.py



from sklearn.linear_model import Ridge
from sklearn.kernel_ridge import KernelRidge
from sklearn.metrics import mean_absolute_error as MAE
from sklearn.pipeline import FeatureUnion
from molml.features import EncodedBond, Connectivity
from utils import load_qm7




if __name__ == "__main__":
    # This is just boiler plate code to load the data
    Xin_train, Xin_test, y_train, y_test = load_qm7()

    feats = [
        ("encoded_bond", EncodedBond(n_jobs=-1, max_depth=3)),
        ("atom_count", Connectivity(depth=1, n_jobs=-1)),

# Path: molml/features.py



# Path: examples/qm7_long.py
from sklearn.linear_model import Ridge
from sklearn.kernel_ridge import KernelRidge
from sklearn.metrics import mean_absolute_error as MAE
from sklearn.pipeline import FeatureUnion
from molml.features import EncodedBond, Connectivity
from utils import load_qm7





if __name__ == "__main__":
    # This is just boiler plate code to load the data
    Xin_train, Xin_test, y_train, y_test = load_qm7()

    feats = [
        ("encoded_bond", EncodedBond(n_jobs=-1, max_depth=3)),
        ("atom_count", Connectivity(depth=1, n_jobs=-1)),

        ("angle_count", Connectivity(depth=3, use_coordination=True,