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order of chains affecting interactor creation #27

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rvhonorato opened this issue Oct 14, 2024 · 0 comments · Fixed by #28
Closed

order of chains affecting interactor creation #27

rvhonorato opened this issue Oct 14, 2024 · 0 comments · Fixed by #28
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@rvhonorato
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rvhonorato commented Oct 14, 2024

when creating true interface restraints, the target.id is supposed to match the position of the chain in the pdb

if let Some(target_index) = pdb.chains().position(|chain| chain.id() == *target_chain) {
interactor.add_target(target_index as u16);
}

This works fine if the chains are in the pdb as A-B but will fail to match if B-A

@rvhonorato rvhonorato added the bug Something isn't working label Oct 14, 2024
@rvhonorato rvhonorato self-assigned this Oct 14, 2024
@rvhonorato rvhonorato linked a pull request Oct 14, 2024 that will close this issue
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