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Currently when debugging code you only get an error after it is raised in the except clause in the main try except block in MTEB.run. This is problematic as you don't have access to the context of whe…
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After successful installation of the program, the program runs (reads the pdbidfile) with the developer's provided bcl.txt/soybean.txt sample file but gets struck at downloading the pdbs.
Moreover, w…
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**Describe the bug**
Calling
```python
cl_strategy.train(
experience,
eval_streams=[val_exp],
num_workers=4,
…
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Hi Liza,
I noticed when trying to create a W&B table visualization for the entire dataset that converting the pickle files into pdbs reveals multiple bugs.
Firstly, I got a "UnpicklingError: un…
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Dear author,
Thank you very much for your great contribution to the community and I am very interested in your research! However, it is a great pity that when I reproduced your work, I found t…
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**Describe the bug**
When generating and saving graphs, made from a sample set of pdbs containing created micro-envirnonments from pMHC structures, to a hdf5 file the following error occured for me:
…
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I am trying to follow the tutorial and have written the following code:
import os.path as osp
import mmcv
import numpy as np
import pdb
# The new config inherits a base config to highlig…
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I have strange testing errors related to pdb_dimred. I don't know if you will be able to reproduce them, the problem might be the version of new packages, since I am testing on a frensh installation o…
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**Describe the bug**
Round trip Potcar parsing results in a warning that's not present when writing input.
**To Reproduce**
```
import unittest
from pymatgen.io.vasp.sets import MPRelaxSet
fro…
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Hi, I just want to ask what kind of processing was done on the PDB files in Deepchem's PDBBind dataset. I noticed that when compared to the PDB files downloaded from RCSB, they seem to be altered a lo…