def full_graph(request):
"""
Get the full graph for a molecule from an input smiles
:param request:
:return:
"""
graph_choice = os.environ.get("NEO4J_QUERY", "neo4j")
if "graph_choice" in request.GET:
graph_choice = request.GET["graph_choice"]
if "smiles" in request.GET:
smiles = request.GET["smiles"]
out_dict = get_full_graph(smiles, graph_choice)
decoration_list = get_add_del_link(smiles)
if not out_dict:
return HttpResponse("EMPTY RESULT SET")
return HttpResponse(order_stuctures(out_dict, decoration_list))
else:
return HttpResponse("Please insert SMILES")
def run_for_smiles(smiles):
core_list = [
item for sublist in get_add_del_link(smiles) for item in sublist
]
out_dict = get_full_graph(smiles)
if out_dict is None:
return None
new_dict = {}
for key in out_dict:
smi_key = key.split("_")[0]
if smi_key in new_dict:
new_dict[smi_key].extend(out_dict[key])
else:
new_dict[smi_key] = out_dict[key]
res_dict = {}
for smi in core_list:
if smi in new_dict:
res_dict[smi] = get_sum_stats(new_dict[smi], smiles)
else:
res_dict[smi] = None
return res_dict
def get_graph(self, obj):
return get_full_graph(obj.smiles, self.graph_choice, isomericSmiles=True)
