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I got the exception below when running this line in 01_profiles.ipynb.
from shepherd_score.container import MoleculeThis is a documented pytorch problem.
pytorch/pytorch#123097
I was able to work around this with
conda install mkl==2024.0
You may want to update the installation instructions so others don't run into the same issue.
---------------------------------------------------------------------------
ImportError Traceback (most recent call last)
Cell In[9], line 1
----> 1 from shepherd_score.container import Molecule
File [~/software/shepherd-score/shepherd_score/container.py:12](http://10.78.117.159:8888/home/ubuntu/software/shepherd-score/shepherd_score/container.py#line=11)
10 import rdkit.Chem as Chem
11 from rdkit.Geometry.rdGeometry import Point3D
---> 12 import torch
14 from shepherd_score.score.constants import COULOMB_SCALING, LAM_SCALING, ALPHA
16 from shepherd_score.generate_point_cloud import get_atom_coords, get_atomic_vdw_radii, get_molecular_surface, get_molecular_surface_const_density
File [~/miniconda3/envs/shepherd/lib/python3.8/site-packages/torch/__init__.py:202](http://10.78.117.159:8888/home/ubuntu/miniconda3/envs/shepherd/lib/python3.8/site-packages/torch/__init__.py#line=201)
200 if USE_GLOBAL_DEPS:
201 _load_global_deps()
--> 202 from torch._C import * # noqa: F403
204 # Appease the type checker; ordinarily this binding is inserted by the
205 # torch._C module initialization code in C
206 if TYPE_CHECKING:
ImportError: [/home/ubuntu/miniconda3/envs/shepherd/lib/python3.8/site-packages/torch/lib/libtorch_cpu.so](http://10.78.117.159:8888/home/ubuntu/miniconda3/envs/shepherd/lib/python3.8/site-packages/torch/lib/libtorch_cpu.so): undefined symbol: iJIT_NotifyEvent
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