ionic_liquids/utils.py
def molecular_descriptors(data,descs):
    """
    Use RDKit to prepare the molecular descriptor

    Inputs
    ------
    data: dataframe, cleaned csv data

    Returns
    ------
    prenorm_X: normalized input features
    Y: experimental electrical conductivity

    """

    Y = data['Tm']
    mols = list(map(Chem.MolFromSmiles,data['SMILES'].values))
    X = use_mordred(mols,descs)

    return X, Y

    Use RDKit to prepare the molecular descriptor

    Inputs
    ------
    data: dataframe, cleaned csv data

    Returns
    ------
    prenorm_X: normalized input features
    Y: experimental electrical conductivity

    
Use RDKit to prepare the molecular descriptor
Inputs

dataframe, cleaned csv data

Returns

normalized input features
Y: experimental electrical conductivity
Use RDKit to prepare the molecular descriptor Inputs dataframe cleaned csv data Returns normalized input features Y : experimental electrical conductivity
def molecular_descriptors(data,descs):
    Y = data['Tm']
    mols = list(map(Chem.MolFromSmiles,data['SMILES'].values))
    X = use_mordred(mols,descs)
    return X, Y
def molecular_descriptors ( data , descs ) : Y = data [ 'Tm' ] mols = list ( map ( Chem . MolFromSmiles , data [ 'SMILES' ] . values ) ) X = use_mordred ( mols , descs ) return X , Y
Use RDKit to prepare the molecular descriptor
Inputs
Use RDKit to prepare the molecular descriptor Inputs
"""
    Use RDKit to prepare the molecular descriptor

    Inputs
    ------
    data: dataframe, cleaned csv data

    Returns
    ------
    prenorm_X: normalized input features
    Y: experimental electrical conductivity

    """
data
descs