microsoft / microsoft/molskill
Getting segfault's from workers, but not sure what's causing it
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@josejimenezluna is already working on this.
Since Mar 1, 2023.
bug
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- Python
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Description
Hi - thanks for the nicely packaged code. I've been running it on some internal data so can't share the inputs data. The code I'm running is
from molskill.scorer import MolSkillScorer
import numpy as np
d= [x.strip() for x in open("d.smi").read().split("\n")]
scorer = MolSkillScorer()
scores = scorer.score(d)
np.savetxt("d-molskill.csv", scores, delimiter=",")
However I see the follow errors - and as far as I can tell the input SMILES are all valid (they've been cleaned). Do you know what might cause this error?
Traceback (most recent call last):
File "/cluster/home/guha/miniconda3/envs/molskill/lib/python3.9/site-packages/rdkit/ML/Descriptors/MoleculeDescriptors.py", line 88, in CalcDescriptors
res[i] = fn(mol)
File "/cluster/home/guha/miniconda3/envs/molskill/lib/python3.9/site-packages/rdkit/Chem/EState/EState.py", line 76, in MaxEStateIndex
return max(EStateIndices(mol, force))
ValueError: max() arg is an empty sequence
Traceback (most recent call last):
File "/cluster/home/guha/miniconda3/envs/molskill/lib/python3.9/site-packages/rdkit/ML/Descriptors/MoleculeDescriptors.py", line 88, in CalcDescriptors
res[i] = fn(mol)
File "/cluster/home/guha/miniconda3/envs/molskill/lib/python3.9/site-packages/rdkit/Chem/EState/EState.py", line 83, in MinEStateIndex
return min(EStateIndices(mol, force))
ValueError: min() arg is an empty sequence
Traceback (most recent call last):
File "/cluster/home/guha/miniconda3/envs/molskill/lib/python3.9/site-packages/rdkit/ML/Descriptors/MoleculeDescriptors.py", line 88, in CalcDescriptors
res[i] = fn(mol)
File "/cluster/home/guha/miniconda3/envs/molskill/lib/python3.9/site-packages/rdkit/Chem/EState/EState.py", line 90, in MaxAbsEStateIndex
return max(abs(x) for x in EStateIndices(mol, force))
ValueError: max() arg is an empty sequence
Traceback (most recent call last):
File "/cluster/home/guha/miniconda3/envs/molskill/lib/python3.9/site-packages/rdkit/ML/Descriptors/MoleculeDescriptors.py", line 88, in CalcDescriptors
res[i] = fn(mol)
File "/cluster/home/guha/miniconda3/envs/molskill/lib/python3.9/site-packages/rdkit/Chem/EState/EState.py", line 97, in MinAbsEStateIndex
return min(abs(x) for x in EStateIndices(mol, force))
ValueError: min() arg is an empty sequence
ERROR: Unexpected segmentation fault encountered in worker.
@Traceback (most recent call last):
File "/cluster/home/guha/miniconda3/envs/molskill/lib/python3.9/site-packages/torch/utils/data/dataloader.py", line 1120, in _try_get_data
data = self._data_queue.get(timeout=timeout)
File "/cluster/home/guha/miniconda3/envs/molskill/lib/python3.9/multiprocessing/queues.py", line 113, in get
if not self._poll(timeout):
File "/cluster/home/guha/miniconda3/envs/molskill/lib/python3.9/multiprocessing/connection.py", line 257, in poll
return self._poll(timeout)
File "/cluster/home/guha/miniconda3/envs/molskill/lib/python3.9/multiprocessing/connection.py", line 424, in _poll
r = wait([self], timeout)
File "/cluster/home/guha/miniconda3/envs/molskill/lib/python3.9/multiprocessing/connection.py", line 931, in wait
ready = selector.select(timeout)
File "/cluster/home/guha/miniconda3/envs/molskill/lib/python3.9/selectors.py", line 416, in select
fd_event_list = self._selector.poll(timeout)
File "/cluster/home/guha/miniconda3/envs/molskill/lib/python3.9/site-packages/torch/utils/data/_utils/signal_handling.py", line 66, in handler
_error_if_any_worker_fails()
RuntimeError: DataLoader worker (pid 171390) is killed by signal: Segmentation fault.
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