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Check atoms are in the same chain always False #199

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EyalRozenberg1 opened this issue Jul 26, 2022 · 1 comment
Closed

Check atoms are in the same chain always False #199

EyalRozenberg1 opened this issue Jul 26, 2022 · 1 comment

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@EyalRozenberg1
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Describe the bug
While you calculate covalent edges based on atomic distances, you check whether two atoms are in the same chain or not. The condition you use there is wrong, and will always return False.

To Reproduce
Steps to reproduce the behavior:

  1. Go to :

if not (chain_1 and chain_2):

  1. The not (chain_1 and chain_2) condition is always False.

To Fix
Replace to not (chain_1 == chain_2) for the expected behavior.

best, Eyal

a-r-j added a commit that referenced this issue Jul 27, 2022
@a-r-j a-r-j mentioned this issue Jul 27, 2022
5 tasks
a-r-j added a commit that referenced this issue Aug 1, 2022
* correct deprotonation selection #198

* Add MSE to constants #200

* fix chain id check in atomic edges #199

* missing comma

* fix code smell

* black

* fix input validation

* fix input validation

* fix input validation

* fix input validation

* fix input validation

* update changelog
@a-r-j
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a-r-j commented Aug 1, 2022

Thanks for the report, Eyal! Should be fixed in 1.5.1 :)

@a-r-j a-r-j closed this as completed Aug 1, 2022
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