LIMO

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Similarity-constrained Penalized logP Maximization

10

Hi, I would like to reproduce your experiment on constrained optimization of plogp, but I could not find the corresponding code in your repo (Table 3). Is it possible to...

VincentH23

_pickle.UnpicklingError: invalid load key, 'v'.

3

python generate_molecules.py Traceback (most recent call last): File "/home/pharmapp/DD-2022/LIMO/generate_molecules.py", line 15, in vae.load_state_dict(torch.load('vae.pt')) File "/home/pharmapp/anaconda3/envs/env0/lib/python3.10/site-packages/torch/serialization.py", line 713, in load return _legacy_load(opened_file, map_location, pickle_module, **pickle_load_args) File "/home/pharmapp/anaconda3/envs/env0/lib/python3.10/site-packages/torch/serialization.py", line 920, in _legacy_load...

nghiencuuthuoc

The code runs very slowly after this point “subprocess.run(f'{autodock} -M {protein_file} -s 0 -L ligands/0/ligand0.pdbqt -N outs/ligand0', shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL)”

1

I see nvidia-smi is GPU-Util:0%,but Memory-Usage is used. I have AutoDock-GPU installed and it compiles fine.Please give me some pointers, thanks.

renyongqi529

Generating new binding_affinity.pt files

1

Hi. In the README, you write: > The default binding affinity model is ESR1 (which is `binding_affinity.pt`), but to optimize binding to another protein one must make sure the `binding_affinity.pt`...

slochower