def apply_chemical_steps_molecule():
smiles = request.form['smiles']
smiles = rdkit_smile(smiles)
if smiles is None or smiles == '':
result = {'mol_dict': {}}
return jsonify(result=result)
network = Network(target_smiles=smiles)
network.generate(smiles, 0, calculate_scores=False)
new_substrate_nodes, new_reaction_nodes = network.add_chemical_step(smiles)
list_processed = []
for smi in new_substrate_nodes:
new_smi = re.sub(r"\[(?:[1-9]|[1-9][0-9])\*\]", '*', smi)
list_processed.append(new_smi)
mol_dict = {}
for smi in list_processed:
mol = Chem.MolFromSmiles(smi)
img = get_images.moltosvg(mol, molSize=(200, 200), kekulize=True)
mol_dict[smi] = img
result = {'mol_dict': mol_dict}
return jsonify(result=result)
def aizynth_step():
clicked_node = request.form['smiles']
x = request.form['x']
y = request.form['y']
task_id = request.form['task_id']
max_reactions = request.form['max_reactions']
aizynth_reaction_mode = request.form['aizynth_reaction_mode']
data = json.loads(current_app.redis.get(task_id))
graph_dict = json.loads(data['graph_dict'])
attr_dict = json.loads(data['attr_dict'])
target_smiles = data['target_smiles']
network_options = json.loads(data['network_options'])
graph = nx.from_dict_of_lists(graph_dict, create_using=nx.DiGraph)
network = Network(graph=graph,
target_smiles=target_smiles,
print_log=not current_app.config['PRODUCTION'])
network.update_settings(network_options)
network.add_attributes(attr_dict)
network.update_settings({
'max_reactions': int(max_reactions),
'aizynth_reaction_mode': aizynth_reaction_mode
})
new_substrate_nodes, new_reaction_nodes = network.add_chemical_step(
clicked_node)
all_new_nodes = [clicked_node] + new_substrate_nodes + new_reaction_nodes
subgraph = network.graph.subgraph(all_new_nodes)
nodes, edges = network.get_visjs_nodes_and_edges(graph=subgraph)
for i, node in enumerate(nodes):
nodes[i].update({'x': x, 'y': y})
result = {'nodes': nodes, 'edges': edges}
data['graph_dict'] = json.dumps(nx.to_dict_of_lists(network.graph))
data['attr_dict'] = json.dumps(network.attributes_dict())
nodes = add_new(data['nodes'], nodes)
edges = add_new(data['edges'], edges)
nodes, edges = delete_nodes_and_edges([], nodes, edges)
data['nodes'] = nodes
data['edges'] = edges
current_app.redis.mset({task_id: json.dumps(data)})
time_to_expire = 15 * 60 #15 mins * 60 seconds
current_app.redis.expire(task_id, time_to_expire)
return jsonify(result=result)
