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Ryan's latest A71EV2A upload (July 10th 2024 on staging) includes four covalent fragments: x1775, x1776, x1778, x1779 that are not showing as covalently bound to the Cys110 protein residue.
@boriskov…
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Representations are not restored because there is a crash during the restore process when it tries to assign a representation to an ngl object that was deleted in previous step.
Steps to reproduce:…
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Hey @samsledje !
Thanks for the great work you are doing, it's really a powerful idea to apply protein-ligand similarity search for virtual screening.
According to the results of your current stat…
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**Describe the bug**
I am trying to run CellChat and I am getting a AttributeError: 'SparseCSRView' object has no attribute 'A'.
**To Reproduce**
Here is the code to call the method. The "adata…
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Thanks for sharing your great work. I successfully ran tutorial01 without any issues, But when I try to read the pdbqt files, something goes wrong.
I used AutoDock Vina to perform molecular docking…
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**MCATS Questions Focused on Molecular & Cellular Physiology**
**1. Major histocompatibility complex (MHC) refers to a large group of genes that code for proteins that play an essential role in whi…
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Dear developers,
thank you for making this project open source.
I have encountered a "ValueError: Failed to compute 3D conformer for `CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC…
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Hi,
Thank you for this great package, I am really enjoying using it.
I have a question:
In my dataset (labelled prior), when focusing on one signaling pathway of interest, I observe a relati…
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Hello,
I am trying to run BindCraft with the example PDL1 file. The only change compared with current defaults is to obtain smaller ligands:
```
--- a/settings_target/PDL1.json
+++ b/settings_ta…
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Does the seh_chembl.csv file contain the results from the GFlowNet model output? I am just checking if I am interpreting the CSV correctly.