pin.py 文件源码

def encode_bond_features(self, bond_set):
        """
        We break out this function for encoding bond types because it is
        reused and occupies several lines.

        Parameters:
        ===========
        - bond_set: (set or list) of bonds.
        """
        bond_lb = LabelBinarizer()
        bond_lb.fit(BOND_TYPES)

        bonds = np.zeros(len(BOND_TYPES))
        if len(bond_set) > 0:
            bond_array = bond_lb.transform([i for i in bond_set])

            for b in bond_array:
                bonds = bonds + b

        return bonds