<gh_stars>100-1000
"""
This file is to encode SMILES and SELFIES into one-hot encodings
"""

import numpy as np

import selfies as sf


def smile_to_hot(smile, largest_smile_len, alphabet):
    """Go from a single smile string to a one-hot encoding.
    """

    char_to_int = dict((c, i) for i, c in enumerate(alphabet))

    # pad with ' '
    smile += ' ' * (largest_smile_len - len(smile))

    # integer encode input smile
    integer_encoded = [char_to_int[char] for char in smile]

    # one hot-encode input smile
    onehot_encoded = list()
    for value in integer_encoded:
        letter = [0 for _ in range(len(alphabet))]
        letter[value] = 1
        onehot_encoded.append(letter)
    return integer_encoded, np.array(onehot_encoded)


def multiple_smile_to_hot(smiles_list, largest_molecule_len, alphabet):
    """Convert a list of smile strings to a one-hot encoding

    Returned shape (num_smiles x len_of_largest_smile x len_smile_encoding)
    """

    hot_list = []
    for s in smiles_list:
        _, onehot_encoded = smile_to_hot(s, largest_molecule_len, alphabet)
        hot_list.append(onehot_encoded)
    return np.array(hot_list)


def selfies_to_hot(selfie, largest_selfie_len, alphabet):
    """Go from a single selfies string to a one-hot encoding.
    """

    symbol_to_int = dict((c, i) for i, c in enumerate(alphabet))

    # pad with [nop]
    selfie += '[nop]' * (largest_selfie_len - sf.len_selfies(selfie))

    # integer encode
    symbol_list = sf.split_selfies(selfie)
    integer_encoded = [symbol_to_int[symbol] for symbol in symbol_list]

    # one hot-encode the integer encoded selfie
    onehot_encoded = list()
    for index in integer_encoded:
        letter = [0] * len(alphabet)
        letter[index] = 1
        onehot_encoded.append(letter)

    return integer_encoded, np.array(onehot_encoded)


def multiple_selfies_to_hot(selfies_list, largest_molecule_len, alphabet):
    """Convert a list of selfies strings to a one-hot encoding
    """

    hot_list = []
    for s in selfies_list:
        _, onehot_encoded = selfies_to_hot(s, largest_molecule_len, alphabet)
        hot_list.append(onehot_encoded)
    return np.array(hot_list)

"""
This file is to encode SMILES and SELFIES into one-hot encodings
"""

import numpy as np

import selfies as sf


def smile_to_hot(smile, largest_smile_len, alphabet):
    """Go from a single smile string to a one-hot encoding.
    """

    char_to_int = dict((c, i) for i, c in enumerate(alphabet))

    # pad with ' '
    smile += ' ' * (largest_smile_len - len(smile))

    # integer encode input smile
    integer_encoded = [char_to_int[char] for char in smile]

    # one hot-encode input smile
    onehot_encoded = list()
    for value in integer_encoded:
        letter = [0 for _ in range(len(alphabet))]
        letter[value] = 1
        onehot_encoded.append(letter)
    return integer_encoded, np.array(onehot_encoded)


def multiple_smile_to_hot(smiles_list, largest_molecule_len, alphabet):
    """Convert a list of smile strings to a one-hot encoding

    Returned shape (num_smiles x len_of_largest_smile x len_smile_encoding)
    """

    hot_list = []
    for s in smiles_list:
        _, onehot_encoded = smile_to_hot(s, largest_molecule_len, alphabet)
        hot_list.append(onehot_encoded)
    return np.array(hot_list)


def selfies_to_hot(selfie, largest_selfie_len, alphabet):
    """Go from a single selfies string to a one-hot encoding.
    """

    symbol_to_int = dict((c, i) for i, c in enumerate(alphabet))

    # pad with [nop]
    selfie += '[nop]' * (largest_selfie_len - sf.len_selfies(selfie))

    # integer encode
    symbol_list = sf.split_selfies(selfie)
    integer_encoded = [symbol_to_int[symbol] for symbol in symbol_list]

    # one hot-encode the integer encoded selfie
    onehot_encoded = list()
    for index in integer_encoded:
        letter = [0] * len(alphabet)
        letter[index] = 1
        onehot_encoded.append(letter)

    return integer_encoded, np.array(onehot_encoded)


def multiple_selfies_to_hot(selfies_list, largest_molecule_len, alphabet):
    """Convert a list of selfies strings to a one-hot encoding
    """

    hot_list = []
    for s in selfies_list:
        _, onehot_encoded = selfies_to_hot(s, largest_molecule_len, alphabet)
        hot_list.append(onehot_encoded)
    return np.array(hot_list)
This file is to encode SMILES and SELFIES into one-hot encodings Go from a single smile string to a one-hot encoding. # pad with ' ' # integer encode input smile # one hot-encode input smile Convert a list of smile strings to a one-hot encoding      Returned shape (num_smiles x len_of_largest_smile x len_smile_encoding) Go from a single selfies string to a one-hot encoding. # pad with [nop] # integer encode # one hot-encode the integer encoded selfie Convert a list of selfies strings to a one-hot encoding