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A video tutorial on this process can be found here: https://www.youtube.com/watch?v=ZnXBa9RdliU
![Untitled video (2)](https://github.com/TomkUCL/SARS-CoV-2-Helicase-nsp13-Public-Antivirals-Virtual-…
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Using alchembed could work in a couple of ways:
- Load a structure with topology
- Use alchembed to embed a selection in the rest of the topology
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- Use alchembed to embed a new structure an…
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There is an email trail among Huaiyu, Peter and David discussing about this. Here is a summary.
In the Reactome reaction ([R-HSA-1980118](https://reactome.org/PathwayBrowser/#/R-HSA-1980143&SEL=R-H…
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_This is not strictly a SasView issue, but is concerned with a related analysis tool._
In late 2019 a round of emails between @smk78 , @timsnow , @butlerpd and @ajj agreed that _CanSAS_ would take …
smk78 updated
6 months ago
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In order to make the database schema more universal and less MX specific, I'd like to propose the following set of changes:
Proposed solution v1.0
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Rename these th…
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following is the kmeans_cluster.R
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Hello.
Thanks for this awesome work.
I would like to run side chain optimization routines for a peptide with non-canonical amino acids. Is there a way to add such residues in the rotamer library?
I…
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pdb_fixinsert does not perform renumbering properly when a residue with insertion code is missing.
For example,
1-1) Input : full PDB of 7JMO heavy chain
```
ATOM 2306 N ALA H 99 -52…
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Hi,
For PDB files from protein structures, e.g. like those predicted by alphafold2, it would be great to have any2fasta work on PDB files.
Initial simple request (pseudocode using csvtk, of whic…
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This came up unexpectedly during #3121, where we noticed that parsing PDB files via SeqIO assumed them to be protein.
However, PDB files can contain RNA, DNA, protein (or mixes). e.g. https://www.r…