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Ubuntu machine-PIPL03
exe- Test_V2_4(shared on sep2)
Ran complex and apo simulations, and the RMSD results for both complex and apo for whole protein and the binding site look the same.
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Execution killed while executing the command;
Featurization
combind featurize features docking/*/*_pv.maegz
The following message was received;
Extracting glide scores.
Extracting names.
Co…
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OpenFold/AF2 provide extensive and welll-documented code bases for working with protein structures, beyond structure prediction purposes. Thanks a lot for this work!
I wanted to make use of OpenFol…
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Thanks for your amazing work!
I ran the example prediction code and noticed that the atom order/permutation of the predicted ligand does not match the ground truth. I wonder how to calculate the co…
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I'm dealing with conformers of radical species with long chain.
I believe conformer sampling is very important issue only fraction of conformers would be accessible in certain temperature.
If I ru…
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PIPL01
software-windows-hackathon exe
1.In run MD page I selected one combination and it's APO for MD, and left another out. However in data analysis, the left out combination is also seen in the …
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**Describe the bug**
`recipe_perfmetrics_land_CMIP5` currently fails in the `mulit_model_statistics` step:
```sh
Traceback (most recent call last):
File "/work/bd0854/b309192/soft/miniconda3…
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Hi, congratulations on your work, it is a very interesting approach and the results are amazing!
I was able to run the PDBbind examples, but I see the following error with other input files:
`Fail…
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Running diffdock on 0.3.0 as instructed.
I have seen this when building from source on Ubuntu and when installing binaries on MacOSX
```
(base) rindtorff@niklas plex % ./plex -app diffdock -in…
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Hello,
I sometimes find an error in the structure crossing part saying 'no convergence in svdcmp'. I would appreciate if there is some clues to avoid this error.
Thank you