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Create sugar or carbohydrate selection using GLYCAM nomenclature #4563

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hmacdope opened this issue Apr 12, 2024 · 1 comment · May be fixed by #4790
Open

Create sugar or carbohydrate selection using GLYCAM nomenclature #4563

hmacdope opened this issue Apr 12, 2024 · 1 comment · May be fixed by #4790

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@hmacdope
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hmacdope commented Apr 12, 2024

From @orbeckst in #4562

Btw, I couldn't access the GLYCAM nomenclature link but I found it in the internet archive (http://web.archive.org/web/20230330152511/https://glycam.org/docs/forcefield/glycam-naming-2/index.html). It would be an interesting project to collect all GLYCAM residue names so that we can create a selector "sugar" (or "carbohydrate") that selects anything with those residue names (similar to how "protein" selects anything that has the 20+ amino acid residue names).

@talagayev
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@hmacdope I had a quick look now into it to see if there are good websites, where the whole nomenclature is located and also found mainly the full nomenclature on the glycam website itself, with it also containing the PDB/CHARMM nomenclature for the sugars :

https://glycam.org/docs/othertoolsservice/2016/06/09/3d-snfg-list-of-residue-names/index.html

Here is the second location where I found a collection of all of the glycam abbreviations:

https://github.com/pablo-arantes/making-it-rain/blob/main/Glycam.ipynb

I guess it would be then also good to have in the same direction to have also a water selector, but here I don't know any resource that would have all of the water abbreviations collected in one place, so it would be possibly more checking/researching required, especially if we want to cover some less common water abbreviations.

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