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It fails when using the following input file: scores_lower_than_200_mol_per_class_name_smiles.zip
It works with the older version - written below:
def read_coordinates(n_atoms, gamess_output, line_number): start, end = compute_start_end_indices(n_atoms, line_number, 4) data = [] for i in range(start, end): data.append(gamess_output[i].split()) atomic_number = [] element_symbol = [] x_coord = [] y_coord = [] z_coord = [] for line in data: element_symbol.append(line[0]) atomic_number.append(line[1]) x_coord.append(line[2]) y_coord.append(line[3]) z_coord.append(line[4]) return element_symbol,x_coord,y_coord,z_coord
The text was updated successfully, but these errors were encountered:
wverastegui
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It fails when using the following input file:
scores_lower_than_200_mol_per_class_name_smiles.zip
It works with the older version - written below:
The text was updated successfully, but these errors were encountered: