chemprop_predict gives libcupti.so errors

[Evert-Homan]

Hi, I have a number of precomputed chemprop models and wanted to give it a shot with one of them, trying to generate new ligands. However I am getting error messages reg. missing library (libcupti.so ?) when predicting the activities for the building blocks. I followed the installation instructions for a local installation and invoked pip install -r requirements.txt. FYI, I have CUDA 12.2 installed (not 11.7).

Please advise. Thank you, Evert

chemprop_predict \ --test_path "$(python -c 'import synthemol; print(str(synthemol.constants.BUILDING_BLOCKS_PATH))')" \ --preds_path models/MTH1_pIC50_bb.csv \ --checkpoint_dir ~/Data/CompChem/Python/chemprop_v1/Models/MTH1_pIC50/MTH1_pIC50_cv10 Traceback (most recent call last): File "", line 1, in File "/home/evehom/Data/CompChem/Python/SyntheMol/synthemol/init.py", line 3, in import synthemol.generate File "/home/evehom/Data/CompChem/Python/SyntheMol/synthemol/generate/init.py", line 2, in from synthemol.generate.generate import generate File "/home/evehom/Data/CompChem/Python/SyntheMol/synthemol/generate/generate.py", line 25, in from synthemol.generate.utils import create_model_scoring_fn, save_generated_molecules File "/home/evehom/Data/CompChem/Python/SyntheMol/synthemol/generate/utils.py", line 8, in import torch File "/home/evehom/miniforge3/envs/synthemol/lib/python3.10/site-packages/torch/init.py", line 229, in from torch._C import # noqa: F403 ImportError: libcupti.so.11.7: cannot open shared object file: No such file or directory Traceback (most recent call last): File "/home/evehom/miniforge3/envs/synthemol/bin/chemprop_predict", line 5, in from chemprop.train import chemprop_predict File "/home/evehom/miniforge3/envs/synthemol/lib/python3.10/site-packages/chemprop/init.py", line 1, in import chemprop.data File "/home/evehom/miniforge3/envs/synthemol/lib/python3.10/site-packages/chemprop/data/init.py", line 1, in from .data import cache_graph, cache_mol, MoleculeDatapoint, MoleculeDataset, MoleculeDataLoader, \ File "/home/evehom/miniforge3/envs/synthemol/lib/python3.10/site-packages/chemprop/data/data.py", line 7, in from torch.utils.data import DataLoader, Dataset, Sampler File "/home/evehom/miniforge3/envs/synthemol/lib/python3.10/site-packages/torch/init.py", line 229, in from torch._C import # noqa: F403 ImportError: libcupti.so.11.7: cannot open shared object file: No such file or directory

[Evert-Homan]

Hi again,

I reinstalled PyTorch in the environment, which has resolved the libcupti.so error. However I am getting different errors now, but these may be related to the flags that were set when training the chemprop models. I will put a separate question in for this.

Thanks/Evert

[swansonk14]

Hi @Evert-Homan,

Thanks for raising the issue and posting the update! I'll close this issue since it seems like you found a fix for the libcupti.so errors, but please feel free to reopen the issue or open a new one if you're still having problems.

Best, Kyle