Core concepts - #162
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #162 +/- ##
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- Coverage 69.79% 66.78% -3.02%
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Files 17 17
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IAlibay
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IAlibay
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Overall this looks good. Few suggestions / edits.
| Absolute free energy plots compare calculated and experimental :math:`\Delta G` values for each ligand. Absolute | ||
| :math:`\Delta G` predictions can be obtained from a connected network of relative free energies. They therefore accumulate errors from multipule aspects of the calculation, including | ||
| edge accuracy, uncertainty quantification, perutration network design and estimator, giving a complete picture of protocol performance. | ||
| These plots are then useful for both method developers and users, as they show how well the overall ranking of ligands is predicted. |
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| These plots are then useful for both method developers and users, as they show how well the overall ranking of ligands is predicted. | |
| These plots are useful for both method developers and users, as they show how well the overall ranking of ligands is predicted. |
This sentence is more important than the previous one. I would have it take precedence maybe?
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Same as above, this was resolved without action/comment, just checking if that was intended.
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Strange the order has updated but the text update was lost this should be done now!
Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com>
Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com>
Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com>
Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com>
Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com>
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Looks like the theme has updated! Looks cool, but I don't think it is clear what is a link |
IAlibay
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IAlibay
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Couple of small things, otherwise lgtm!
| Absolute free energy plots compare calculated and experimental :math:`\Delta G` values for each ligand. Absolute | ||
| :math:`\Delta G` predictions can be obtained from a connected network of relative free energies. They therefore accumulate errors from multipule aspects of the calculation, including | ||
| edge accuracy, uncertainty quantification, perutration network design and estimator, giving a complete picture of protocol performance. | ||
| These plots are then useful for both method developers and users, as they show how well the overall ranking of ligands is predicted. |
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Same as above, this was resolved without action/comment, just checking if that was intended.
this will be resolved in the next ofe-sphinx-theme release with dark mode. |
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@jthorton you can pin with |
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Description
Provide a brief description of the PR's purpose here.
First pass at the core concepts planned in #161
Todos
Notable points that this PR has either accomplished or will accomplish.
Questions
Checklist
newsentry for new features, bug fixes, or other user facing changes.Status
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