def get_product_smiles(rmol, edits, tatoms):
smiles = edit_mol(rmol, edits, tatoms)
if len(smiles) != 0: return smiles
try:
Chem.Kekulize(rmol)
except Exception as e:
return smiles
return edit_mol(rmol, edits, tatoms)
x, y = gedit.split('-')
x, y = int(x), int(y)
if (x, y) in pbonds:
t = pbonds[(x, y)]
else:
t = 0
cbonds.append((x, y, t))
# Generate products by modifying reactants with predicted edits.
pred_smiles = edit_mol(rmol, cbonds)
pred_smiles_sani = set(sanitize_smiles(smi) for smi in pred_smiles)
pred_smiles = set(pred_smiles)
if not psmiles <= pred_smiles:
# Try again with kekulized form
Chem.Kekulize(rmol)
pred_smiles_kek = edit_mol(rmol, cbonds)
pred_smiles_kek = set(pred_smiles_kek)
if not psmiles <= pred_smiles_kek:
if psmiles_sani <= pred_smiles_sani:
print(
'\nwarn: mismatch, but only due to standardization'
)
gfound_sani += 1
else:
print('\nwarn: could not regenerate product {}'.format(
psmiles))
print('sani product: {}'.format(psmiles_sani))
print(r)
print(p)