No module named 'htmd.molecule.voxeldescriptors'

[Code-Temp]

Hi,
I encountered an error when running your code:

  Traceback (most recent call last):
    File "/data/zhangjunyi/DeeplyTough/deeplytough/scripts/toughm1_benchmark.py", line 6, in <module>
      from datasets import ToughM1
    File "/data/zhangjunyi/DeeplyTough/deeplytough/datasets/__init__.py", line 1, in <module>
      from .toughm1 import ToughM1
    File "/data/zhangjunyi/DeeplyTough/deeplytough/datasets/toughm1.py", line 16, in <module>
      from misc.utils import htmd_featurizer, voc_ap, RcsbPdbClusters, pdb_check_obsolete
    File "/data/zhangjunyi/DeeplyTough/deeplytough/misc/utils.py", line 10, in <module>
      import htmd.molecule.voxeldescriptors as htmdvox
  ModuleNotFoundError: No module named 'htmd.molecule.voxeldescriptors'

I have installed the htmd version '1.27.0', and I think this might be an issue with the htmd version. May I ask which version of htmd you are using?

[Joshua Meyers]

Hey, thanks for your interest in our code. The version needed is specified in the dockerfile provided:

DeeplyTough/Dockerfile

Line 47 in 7536c5b

 rm -rf htmd-1.13.10; 

I recommend you use the dockerfile, or the prebuilt image on dockerhub because these versions are now stale and tricky to build.