Problem with guacamol_test.py

[agiani99]

Hi all I was trying the script with guacamol test and got the warning for GPU from tensorflow (I don't have GPU set up), but what I had hard time to understand is this:

(my-rdkit-env) J:\esp\Personal\AndreaZaliani\pubchem_yojana\crem>python crem/guacamol_crem_test.py 2022-07-04 11:22:30.488812: W tensorflow/stream_executor/platform/default/dso_loader.cc:64] Could not load dynamic library 'cudart64_110.dll'; dlerror: cudart64_110.dll not found 2022-07-04 11:22:30.492783: I tensorflow/stream_executor/cuda/cudart_stub.cc:29] Ignore above cudart dlerror if you do not have a GPU set up on your machine. Traceback (most recent call last): File "J:\esp\Personal\AndreaZaliani\pubchem_yojana\crem\crem\guacamol_crem_test.py", line 30, in from crem import mutate_mol2 File "J:\esp\Personal\AndreaZaliani\pubchem_yojana\crem\crem\crem.py", line 11, in from crem.mol_context import get_canon_context_core, combine_core_env_to_rxn_smarts ModuleNotFoundError: No module named 'crem.mol_context'; 'crem' is not a package

Any hint for me?

Best andrea

[DrrDom]

Hi Andrea,

I installed guacamol 0.5.4 to test and everything works as expected. It might be that crem itself was installed incorrectly. You may install crem from pip or github pip install crem or pip git+https://github.com/DrrDom/crem.git Afterwards just invoke from the command line guacamol_test ... and pass to it all necessary parameters. The only required ones are smiles_file - file with smiles for initialization of populations (I used that supplied with guacamol) and db_name - CReM database of fragments (can be downloaded here for ChEMBL molecules http://www.qsar4u.com/pages/crem.php)

Please, let me know if this will not help.

Pavel.