mycode-bit

thanks for your explanation. Now I got another error when I run inference_rigid.py. is that coming from dependency? I cannot figure out what is wrong. thanks in advance for help....

now it is dgl 0.7, initially I installed 0.8, but now I downgraded to 0.7 again. error still shows up.

Here is the list, I guess rdkit does not match. python==3.8.8 numpy==1.20.1 cuda==10.1 torch==1.10.2 dgl==0.7.0 biopandas==0.2.8 ot==0.7.0 rdkit==2019.09.3 dgllife==0.2.8 joblib==1.1.0

Hello, Thanks for your reply. It was working now, but there is another issue: I have 24 core of CPU, when I run it, only the terminal I was running...

It is same. I guess it probably relates to the path of scripts. I run " docking_baselines/scripts/generate_molecules.py", it showed me ModulenotFoundError: no Mudule name 'docking_benchmark'. so I copied generate_molecules.py to...

I got error when I run notebook, with proteins-and-datasets.ipynb what could be the problem? components = { 'gauss(o=0__w=0.5__c=8)': 0.5, 'hydrophobic(g=0.5__b=1.5__c=8)': 0.7 } smiles, scores = datasets.with_linear_combination_score('sabina_gauss1', **components) --------------------------------------------------------------------------- KeyError Traceback...