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Meeting follows on from July 2021 meeting at #47.
**When**: Tue Aug 3rd 2pm London (BST).
**Where**: https://ucl.zoom.us/j/98754959307
**Recording**:
**Actions from Last Time**
- [x] July me…
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Hi!
It is a really good library!
I am currently using this library to visualize structures of protein-ligand complexes. I have all proteins in the A chain while ligands in the B chain. To color t…
EBGU updated
2 months ago
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Based on @KatoLeonard's [analysis](https://github.com/opensourceantibiotics/murligase/issues/51#issuecomment-933646217) of the first round [MurD activity assay results](https://github.com/opensourcean…
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### My Question is...
I am currently working on a project involving a protein-ligand complex that is embedded in a membrane and contains LPH atoms. I've noticed that my topology file seems to differ …
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I am currently using Sella to run tens of thousands of optimizations of metal-organic coordination complexes. in ~0.8% of cases, we see an error like this during the initialization of the internal coo…
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Hi dev,
Is there a way to convert all poses to RDKIT molecules?
```
>>> op = 'vina_out.pdbqt'
>>> pdbqt_mol = PDBQTMolecule.from_file(op, skip_typing=True)
>>> rdkitmol_list = RDKitMolCreate.from…
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Hey!
I've been trying to run this script, although I am getting some troubles, which I suspect it may be due to a divergence on libraries versions.
DeepChem 1.x (Requires RDKit)
Pandas (Predicti…
ghost updated
2 years ago
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finished nichenet_output, and trying to run assign_ligands_to_celltype for circos plot.
error message,
Error in data.frame(ligand_type = sender, ligand = unique_ligands_sender) :
arguments imp…
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Add option for exporting the ligand interactions for a given bookmark. Maybe as CSV?
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Hi,
Do you have any document with details on how to use Uni-mol V2 such as with ex of command lines to screen ligands against a specific target?
There are not much details in the read.me files.
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CLG68 updated
4 months ago