Closed mojaie closed 6 years ago
Large and uniformly structured molecules such as fullerenes can hang up MCS-DR calculation. Set timeout to interrupt the infinite calculation task.
from chorus import mcsdr from chorus.demo import MOL from chorus import v2000reader as reader mol = reader.mol_from_text(MOL["Buckminsterfullerene"]) arr = mcsdr.comparison_array(mol) res = mcsdr.from_array(arr, arr, timeout=2) print(res.local_sim()) print(res.exec_time())
Now MCS-DR has a timeout option and its memory consumption was improved by the changes in ed95627888d185fcc783c4a690cc43a3c1cc9bda so such a fatal deadlock would not occur.
Large and uniformly structured molecules such as fullerenes can hang up MCS-DR calculation. Set timeout to interrupt the infinite calculation task.