def ajax_start_synth(request):
'''Perform the forward synthesis'''
data = {'err': False}
reactants = request.GET.get('reactants', None)
solvent = request.GET.get('solvent', None)
temperature = request.GET.get('temperature', None)
reagents = request.GET.get('reagents', None)
mincount = int(request.GET.get('mincount', 25))
maxreturn = int(request.GET.get('maxreturn', 100))
forward_scorer = request.GET.get('forward_scorer', 'Template_Free')
print('Conditions for forward synthesis:')
print('reactants: {}'.format(reactants))
print('solvent: {}'.format(solvent))
print('temp: {}'.format(temperature))
print('reagents: {}'.format(reagents))
print('mincount: {}'.format(mincount))
print('max return: {}'.format(maxreturn))
print('forward scorer: {}'.format(forward_scorer))
startTime = time.time()
# context expected is (T1, slvt1, rgt1, cat1, t1, y1)
if solvent == 'default':
solvent = ''
print('reset default solvent')
res = evaluate.delay(
reactants,
'',
contexts=[clean_context((temperature, solvent, reagents, '', -1, -1))],
forward_scorer=forward_scorer,
top_n=maxreturn,
return_all_outcomes=True)
outcomes = res.get(300)[0]['outcomes']
print('Got top outcomes, length {}'.format(len(outcomes)))
#print(outcomes)
data['html_time'] = '{:.3f} seconds elapsed'.format(time.time() -
startTime)
if outcomes:
data['html'] = render_to_string('synth_outcomes_only.html',
{'outcomes': outcomes})
else:
data['html'] = 'No outcomes found? That is weird...'
# Save in session in case used wants to print
request.session['last_synth_interactive'] = {
'reactants': reactants,
'temperature': temperature,
'reagents': reagents,
'solvent': solvent,
'mincount': mincount,
'outcomes': outcomes,
'forward_scorer': forward_scorer
}
return JsonResponse(data)
def template_free(request):
resp = {}
resp['request'] = dict(**request.GET)
reactants = request.GET.get('reactants')
solvent = request.GET.get('solvent', '')
reagents = request.GET.get('reagents', '')
num_results = int(request.GET.get('num_results', 100))
contexts = [clean_context((None, solvent, reagents, '', -1, -1))]
if not reactants:
resp['error'] = 'Required parameter "reactants" missing'
return JsonResponse(resp, status=400)
rmol = Chem.MolFromSmiles(reactants)
if not rmol:
resp['error'] = 'Cannot parse reactants smiles with rdkit'
return JsonResponse(resp, status=400)
smol = Chem.MolFromSmiles(contexts[0][1])
if not smol:
resp['error'] = 'Cannot parse solvent smiles with rdkit'
return JsonResponse(resp, status=400)
remol = Chem.MolFromSmiles(contexts[0][2])
if not remol:
resp['error'] = 'Cannot parse reagents smiles with rdkit'
return JsonResponse(resp, status=400)
res = evaluate.delay(reactants,
'',
contexts=contexts,
forward_scorer='Template_Free',
top_n=num_results,
return_all_outcomes=True)
try:
outcomes = res.get(TIMEOUT)
except TimeoutError:
resp['error'] = 'API request timed out (limit {}s)'.format(TIMEOUT)
res.revoke()
return JsonResponse(resp, status=408)
except Exception as e:
resp['error'] = str(e)
res.revoke()
return JsonResponse(resp, status=400)
outcomes = outcomes[0]['outcomes']
for out in outcomes:
o = out.pop('outcome')
out['smiles'] = o['smiles']
resp['outcomes'] = outcomes
return JsonResponse(resp)