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Hello again.
I have been scoring docking predictions using a custom set of protein-ligand complexes, and up to now I have had no issues with running PoseBuster's `bust_table` function on my DataFra…
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Hi!
Following the experimental method shown in the SELFormer paper (Figure 4), we would like to analyze the drug discovery capabilities of various models.
However, the ChemBL dataset and their t…
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I would like to simple color a part of the molecule to green, and the rest to red. Lets say from residue 10-30 in the A chain to green, rest to red.
I know there is a similar question here, howeve…
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We've been on a chirality and cis-peptide mistake hunting recently, after we discovered that `Ensembler` was causing these in some simulations. I also just looked through some of my manually set up si…
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Hi Suoqin Jin,
Thank you for developing such wonderful tools. While following the protocol for CellChat version v2.1, I encountered an issue where cellchat@netP appears to be empty. This has led to e…
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With fix from https://github.com/ssec-jhu/dplutils/releases/tag/v0.5.1 should be able to update generate ligands input batch size to satisfy test and increase efficiency
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Hi,
I was running the following code (from the seurat_steps vignette) to find the log fold change information of ligands from sender cells
DE_table_all = Idents(seuratObj) %>% levels() %>% inte…
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This work follows #48
Following my matching up structures with their _in vitro/in vivo_ data and LogD data, this is an update on my preliminary SAR for our compounds so far.
I tried to further …
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Hey!
I just added this section to the wiki:
https://github.com/Martini-Force-Field-Initiative/Bartender/wiki/example
When you can, please take a look.
Cheers!
rmera updated
3 months ago
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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…