def get_ready_result(is_ready):
for i in is_ready:
(smiles, outcomes) = self.pending_results[i].get(timeout=0.2)
self.pending_results[i].forget()
result = ForwardResult(smiles)
for outcome in outcomes:
result.add_product(ForwardProduct(smiles_list=outcome['smiles_list'], smiles=outcome['smiles'],
template_ids=outcome[
'template_ids'],
num_examples=outcome[
'num_examples'],
edits=outcome['edits']))
yield result, is_ready
def get_candidate_edits(self, smiles):
candidate_edits = []
stiched_result = ForwardResult(smiles)
rct_temp = Chem.MolFromSmiles(smiles)
[a.ClearProp('molAtomMapNumber') for a in rct_temp.GetAtoms()]
split_smiles = Chem.MolToSmiles(rct_temp).split('.')
print('SPLIT SMILES FOR GET_CANDIDATE_EDITS: {}'.format(split_smiles))
all_results = []
is_ready = [
i for (i, res) in enumerate(self.pending_results) if res.ready()
]
while self.waiting_for_results():
try:
for result, is_ready in self.get_ready_result(is_ready):
for product in result.products:
if product.smiles not in split_smiles:
stiched_result.add_product(product)
'''
products = result.get_products()
for product in products:
self.add_product(all_results, candidate_edits, product)
'''
time.sleep(0.5)
self.pending_results = [
res for (i, res) in enumerate(self.pending_results)
if i not in is_ready
]
is_ready = [
i for (i, res) in enumerate(self.pending_results)
if res.ready()
]
except Exception as e:
print(e)
pass
for product in stiched_result.products:
all_results.append(product.as_dict())
candidate_edits.append((product.get_smiles(), product.get_edits()))
self.stop_expansion()
return (all_results, candidate_edits)