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Hello again Dr. Jin @sqjin!
Hope you are doing well. I was wondering if you could help me update CellChatDB by adding ligand-receptor pairs using data from OmniPath?
OmniPath contains a remark…
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I have this error in the .err file:
```
Will write xtc: Compressed trajectory (portable xdr format): xtc
Reading file VS_GR_d2_290_results-2023-27-11/molecules/VS_GR_d2_290_md.tpr, VERSION 2023.2…
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https://www.biodasturchi.uz/posts/2022-09-29-ligand-docking-and-binding-site-analysis.html
Docking of various therapeutically important chemical entities to the specific target sites...
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Hi,
Here is how to reproduce
`wget http://dude.docking.org/targets/abl1/crystal_ligand.mol2`
And the python code
```
from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.Chem.rdMolAlig…
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Hi, today I run AutoDock-GPU and I got this error:
```
*** buffer overflow detected ***: terminated
Aborted (core dumped)
```
Here is the command I used to run AutoDock-GPU:
`~/AutoDock-GPU/…
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Hello,
Not sure if this has been proposed yet but is there a way to save the model as a .pkl so that one could test data outside the training data set for performance? I was looking through the cod…
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Have a button (maybe one that looks like a target?) that centres on the ligand when the user clicks on it.
Example icon:
![image](https://user-images.githubusercontent.com/12764941/84641542-115fd…
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Hi
I was wondering if one can use groamcs-ramd to get binding events instead of unbinding. Is it possible to change the parameters in which the ligand approaches the binding site instead of getti…
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@ConorFWild
- Please create separate map files for common downstream programs (coot/pymol) and their respective offset formats
- Please increase the cutoff radius for the maps
see this [slack threa…
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As the paper `Protein−Ligand Scoring with Convolutional Neural Networks` says: `The performance of trained CNN models were evaluated by 3-fold cross-validation for both the pose prediction and virtual…