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### Describe the bug
When a large ligand index is provided, the software fails to work.
This is because the whole file is read and pathlib attempts to resolve it to a path. This incurs in an OS er…
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Stemming from the discussion in https://github.com/geneontology/go-annotation/issues/1621
@ValWood kindly offered to propose an improved definition for 'cell surface'. A suggestion is to rename to 'e…
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I was trying to perform docking between HDAC enzymes and HDACi. HDACi are supposed to chelate or form two bonds with the zinc present in the HDAC enzymes. However, once I perform Docking using autodoc…
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Hi,
CellphoneDB recently released version v4 of its database and I was wondering if it will be included into the consensus resource of LIANA anytime soon.
I'm very interested in the "non-peptidic …
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Dear Saeyslab team,
Thanks for this helpful package!
I am currently using your package to analyze a mouse model of cancer which is treated with a vehicle control and a drug. I am first interested …
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Thank you for developing these tools, which are incredibly beneficial for analyzing cell-cell communication. As I was examining the regulatory heatmap, I noticed that some ligands, such as EFNA1, targ…
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on 5th Feb 2023, the 1st chemistry meeting was held in presence of (computational/ medicinal chemists and DLS team) to discuss the compounds screening/ triage and the team agreed to distribute the tas…
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Why do we need it?: to start building ML models in the first place
When do we need it?: as soon as possible to start building ML models
Who should do it?: this is a good practice to learn how to tra…
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This issue is to address the questions of removing HETATM and CONECT records from the `.pdb` file before creating a topology. This is an approach that was found in one of the tutorials, and it is note…
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Hello,
I have been trying to set up some docking analyses using the AutoDock4Zn protocol, but the receptor I am working on has a rarer conformation type (with an adjacent Mg atom; image attached). @d…