The function called estimate_estandarization(self) has an issue because it encounters a nan or empty smiles and stop. This can be removed temporary using the following try:
try:
sub_smiles = [smiles[i] for i in chunk]
one_hot = self.smiles_to_hot(sub_smiles)
Z[chunk, :] = self.encode(one_hot, False)
except ValueError:
print(len(sub_smiles))
print(sub_smiles)
print(one_hot.shape)
The function called estimate_estandarization(self) has an issue because it encounters a nan or empty smiles and stop. This can be removed temporary using the following try: try: sub_smiles = [smiles[i] for i in chunk] one_hot = self.smiles_to_hot(sub_smiles) Z[chunk, :] = self.encode(one_hot, False) except ValueError: print(len(sub_smiles)) print(sub_smiles) print(one_hot.shape)