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Sidechain torsion angle computation fails on examples containing Pyrolysin #356

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pankessel opened this issue Nov 3, 2023 · 0 comments
Closed

Sidechain torsion angle computation fails on examples containing Pyrolysin #356

pankessel opened this issue Nov 3, 2023 · 0 comments

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@pankessel
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Describe the bug
Hi Arian, great package!

THe sidechain angle computation in the tensor submodule fails on non-standard residues. You've already handled this for SEC, it just needs to be extended to account for PYL. Thanks and have a great day!
@a-r-j a-r-j mentioned this issue Nov 6, 2023
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a-r-j added a commit that referenced this issue Nov 6, 2023
@a-r-j @pre-commit-ci
Handle edge case of computing chi angles for PYL #356 (#357)
f979aa0 
* handle edge case of computing chi angles for PYL

* fix test

* add atol

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

* update changelog

---------

Co-authored-by: Arian Jamasb <[email protected]>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
@a-r-j a-r-j closed this as completed Mar 13, 2024
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@pankessel @a-r-j