def test_product_against_rules():
target_smiles = request.form['target_smiles']
smarts = request.form['smarts']
try:
smarts_list = yaml.load(smarts, Loader=yaml.FullLoader)
except:
return jsonify(result={'status': 'fail'})
try:
rxn_list = []
for sma in smarts_list:
rxn_list.append(rdchiralReaction(sma))
except:
return jsonify(result={'status': 'fail'})
try:
network = Network()
if request.form['combine_enantiomers'] == 'true':
network.settings['combine_enantiomers'] = True
else:
network.settings['combine_enantiomers'] = False
network.rxn_obj.rxns = {'test_smarts': rxn_list}
network.rxns = {'test_smarts': rxn_list}
network.generate(target_smiles, 1)
nodes, edges = network.get_visjs_nodes_and_edges()
print(nodes)
result = {'status': 'success', 'nodes': nodes, 'edges': edges}
except:
result = {'status': 'fail'}
return jsonify(result=result)
def _get_retrobiocat_pathways(self,
row,
reaction_names,
combine_enantiomers=True):
product = row['product_1_smiles']
network = Network(print_log=False)
network.settings.update({
"calculate_complexities": True,
"calculate_substrate_specificity": False,
"get_building_blocks": False,
"combine_enantiomers": combine_enantiomers
})
# Only want reactions in list
rxns_to_keep = {}
for rxn_name in network.rxns:
if rxn_name in reaction_names:
rxns_to_keep[rxn_name] = network.rxns[rxn_name]
network.rxns = rxns_to_keep
network.generate(product, 5)
bfs = BFS(network=network, print_log=False, score_pathways=False)
bfs.run()
pathways = bfs.get_pathways()
return pathways
