def decode(fit_list, idx_to_Z_dict, dir=None):
fit_symbols = []
for i in range(len(fit_list)):
Za = idx_to_Z_dict[fit_list[i, 0]]
A = str(symbol_from_Z(Za))
Zb = idx_to_Z_dict[fit_list[i, 2]]
B = str(symbol_from_Z(Zb))
if fit_list[i, 1] == 0:
X3 = "O3"
elif fit_list[i, 1] == 1:
X3 = "O2N"
elif fit_list[i, 1] == 2:
X3 = "ON2"
elif fit_list[i, 1] == 3:
X3 = "N3"
elif fit_list[i, 1] == 4:
X3 = "O2F"
elif fit_list[i, 1] == 5:
X3 = "OFN"
elif fit_list[i, 1] == 6:
X3 = "O2S"
fit_symbols += [A + B + X3]
return fit_symbols
def decode(compound):
"""Decodes a [A, X, B] compound and returns its name as a string"""
all_Z = [3, 4, 5, 11, 12, 13, 14, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 37, 38, 39, 40, 41, 42, 44, 45, 46, 47, 48, 49, 50, 51, 52, 55, 56, 57, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83]
idx_to_Z_dict = dict(zip(range(1, 53), all_Z)) # Expand 1-52 domain into all possible Z values
Za = idx_to_Z_dict[compound[0]]
A = str(symbol_from_Z(Za))
Zb = idx_to_Z_dict[compound[2]]
B = str(symbol_from_Z(Zb))
if compound[1] == 0:
X3 = "O3"
elif compound[1] == 1:
X3 = "O2N"
elif compound[1] == 2:
X3 = "ON2"
elif compound[1] == 3:
X3 = "N3"
elif compound[1] == 4:
X3 = "O2F"
elif compound[1] == 5:
X3 = "OFN"
elif compound[1] == 6:
X3 = "O2S"
return A+B+X3