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It would be nice if we all use SI units for angles and lengths:
angle (radians) -> not (degrees)
length (m) -> not (mm,Angstroms)
We can keep electron volts.
Not sure how much work it would be to mo…
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A slight mystery - the ccp4 files that I have downloaded previously have different values in to the ones I have downloaded today, for example:
6eex used to have
01_NX=53
02_NY=36
03_NZ=87
04_MODE…
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Provide a list of protein 3D structures as part of the protein details. PDB files are provided by #1355 and #1354. They need to be filtered based on the criteria developed by @jeet-vora and @rajamazum…
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For the past 4 years, the first year Special Studies Program here at the University of Sydney have been synthesising new Series 4 compounds. This year, their target compounds were based around modific…
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It could be useful to support simulations with explicit space group symmetry, along the lines of http://pubs.acs.org/doi/abs/10.1021/ct100506d. I think this could be done with just another type of vi…
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we need to seed the app with the final selection of questions.
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**Describe the bug**
When running the tests available in the repository, the following issue happened after [topoaa] CNS jobs have finished:
[2023-12-13 11:18:41,817 libutil ERROR] dictionary cha…
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# Crystallography Open Database and torsion angle statistics with rdkit | Spinning coral
First steps to check how easy / feasible it is to extract torsion angle statistics from the COD
[https://psch…
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pth4 is a translation release factor, not a ribosomal subunit
GO:0005762 | mitochondrial large ribosomal subunit | IBA with S000005474 , Q14197 , pth4 , PTN000117598
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When I generate a CIF from mercury then try to open in CrystalExplorer using Windows 10, I receive an error that says "There is an error in the Tonto stdout file, and no data has been loaded. The stdo…