DeepPurpose.chemutils.onek_encoding_unk

Given an atom and an allowable atom set, allowable atom set contains a special symbol for unknown atom. The target of onek_encoding_unk function is to transform the atom into one-hot vector. If the atom doesn't exist in the allowable atom set, the use label it as unknown atom.

def onek_encoding_unk(x, allowable_set):
    if x not in allowable_set:
        x = allowable_set[-1]
    return list(map(lambda s: x == s, allowable_set))