glycojones / privateer

The Swiss Army knife for carbohydrate structure validation, refinement and analysis
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Incorrectly flagging TRP-MAN conformation issue #70

Closed louholland closed 10 months ago

louholland commented 11 months ago

When run on a correct TRP-MAN structure (in this case 6PLH) the web app identifies a conformation issue: Screenshot from 2023-11-28 14-15-03 Screenshot from 2023-11-28 14-22-31 Running the standard privateer does not identify a conformation issue: Screenshot from 2023-11-28 14-26-10

glycojones commented 11 months ago

I think what's happening here is that the binary implements the 1C4 vs 4C1 check for TRP-MAN outside of the functions callable by the interface. Will need moving the relevant code inside one of the library functions.

On Tue, 28 Nov 2023 at 14:30, louholland @.***> wrote:

When run on a correct TRP-MAN structure (in this case 6PLH) the web app identifies a conformation issue: Screenshot.from.2023-11-28.14-15-03.png (view on web) https://github.com/glycojones/privateer/assets/145662869/2289102d-a531-4434-902a-ef81935c857f Screenshot.from.2023-11-28.14-22-31.png (view on web) https://github.com/glycojones/privateer/assets/145662869/534bff30-3764-44c3-8ad1-bc219e649d05 Running the standard privateer does not identify a conformation issue: Screenshot.from.2023-11-28.14-26-10.png (view on web) https://github.com/glycojones/privateer/assets/145662869/a278ead8-e89d-48f7-99bd-113e57cb1a79

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Dialpuri commented 10 months ago

Solved in #79