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Switching to TYK2 as example system throughout the showcase notebook #117

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merged 5 commits into from
Apr 11, 2024

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github-actions bot commented Mar 7, 2024

Binder 👈 Launch a binder notebook on branch OpenFreeEnergy/ExampleNotebooks/switched_to_tyk2

@hannahbaumann hannahbaumann linked an issue Mar 7, 2024 that may be closed by this pull request
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IAlibay commented on 2024-03-11T10:00:02Z
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[enhancement]

A Pymol render of the protein would be amazing here.


hannahbaumann commented on 2024-03-25T13:45:33Z
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Added an image, if this will be our main advertising notebook, maybe Ben could make a prettier one, but maybe for right now this is also ok?

IAlibay commented on 2024-04-03T09:28:44Z
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Let's go with this one for now.

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IAlibay commented on 2024-03-11T10:00:03Z
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Wasn't this used as part of one of the tutorials at last year's OMSF workshop? It feels like a reasonably useful command - do we have an issue anywhere that aims to remove it? (or conversely add it to the help info?)


hannahbaumann commented on 2024-03-25T13:47:45Z
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We should discuss this, if the plan is to use this command (it generally seems useful), we should expose it in the CLI, if we decide not to expose it there we shouldn't advertise it here, I think (you currently can't find this command with openfe --help)

IAlibay commented on 2024-04-03T09:49:29Z
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I've raised an issue, it doesn't seem like removing it from help was advertised anywhere (it used to be there)

IAlibay commented on 2024-04-04T08:02:24Z
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Based on the issue - let's go ahead and remove it.

hannahbaumann commented on 2024-04-11T12:00:28Z
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I remove it!

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IAlibay commented on 2024-03-11T10:00:03Z
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There's some reference to T4 lysozyme here that should be swaped to TYK2 under points 1 and 2.


hannahbaumann commented on 2024-03-25T13:48:05Z
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Thanks, changed this!

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IAlibay commented on 2024-03-11T10:00:04Z
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These probably need updating - just manually editing the metadata would be best. Otherwise folks will run the notebook and get drastically different values and wonder what's going on.


hannahbaumann commented on 2024-03-25T13:49:46Z
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Removed the cell output (for now since this is just a first stab at this)

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Thanks @hannahbaumann ! Here's a couple of review comments - as usual the [enhancement] tag is very much optional.

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Added an image, if this will be our main advertising notebook, maybe Ben could make a prettier one, but maybe for right now this is also ok?


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We should discuss this, if the plan is to use this command (it generally seems useful), we should expose it in the CLI, if we decide not to expose it there we shouldn't advertise it here, I think (you currently can't find this command with openfe --help)


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Thanks, changed this!


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Removed the cell output


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IAlibay commented Apr 3, 2024

Let's go with this one for now.


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IAlibay commented Apr 3, 2024

I've raised an issue, it doesn't seem like removing it from help was advertised anywhere (it used to be there)


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IAlibay commented Apr 4, 2024

Based on the issue - let's go ahead and remove it.


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I remove it!


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lgtm!

@IAlibay IAlibay merged commit 73cc410 into openfe-1.0.0rc0-test Apr 11, 2024
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@IAlibay IAlibay deleted the switched_to_tyk2 branch April 11, 2024 12:17
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Showcase: Switch to tyk2 system throughout
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