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......@@ -69,7 +69,7 @@ end</code></pre><p>In turn, these variants can be used in <a href="../../functio
)</code></pre><p>That should get you the results for all new variants of the model:</p><pre><code class="language-none">3-element Vector{Float64}:
0.8739215022674809
0.21166294865468896
1.2907224478973395e-15</code></pre><div class="admonition is-warning"><header class="admonition-header">Custom variants with distributed processing</header><div class="admonition-body"><p>If using distributed evaluation, remember the variant-generating functions need to be defined on all used workers (generating the variants in parallel on the workers allows COBREXA to run the screening process very efficiently, without unnecessary sending of bulk model data). Prefixing the definition with <code>@everywhere</code> is usually sufficient for that purpose.</p></div></div><h2 id="Passing-extra-arguments-to-the-analysis-function"><a class="docs-heading-anchor" href="#Passing-extra-arguments-to-the-analysis-function">Passing extra arguments to the analysis function</a><a id="Passing-extra-arguments-to-the-analysis-function-1"></a><a class="docs-heading-anchor-permalink" href="#Passing-extra-arguments-to-the-analysis-function" title="Permalink"></a></h2><p>Some analysis functions may take additional arguments, which you might want to vary for the analysis. <code>modifications</code> argument of <a href="../../functions/analysis/#COBREXA.flux_balance_analysis_dict-Tuple{MetabolicModel, Vararg{Any, N} where N}"><code>flux_balance_analysis_dict</code></a> is one example of such argument, allowing you to specify details of the optimization procedure.</p><p><a href="../../functions/analysis/#COBREXA.screen-Tuple"><code>screen</code></a> function allows you to do precisely that – apart from <code>variants</code>, you may also specify an array of <code>args</code> of the same shape as <code>variants</code>, the entries of which will get passed together with the generated model variants to your specified analysis function. If either of the arguments is missing (or set to <code>nothing</code>), it is defaulted to &quot;no modifications&quot; or &quot;no arguments&quot;.</p><p>The arguments <em>must</em> be tuples; you may need to make 1-tuples from your data (e.g. using <code>(value,)</code>) if you want to pass just a single argument.</p><p>Let&#39;s try to use that functionality for trying to find a sufficient amount of iterations needed for Tulip solver to find a feasible solution:</p><pre><code class="language-julia">screen(m,
1.2907224478973395e-15</code></pre><div class="admonition is-warning"><header class="admonition-header">Custom variants with distributed processing</header><div class="admonition-body"><p>If using distributed evaluation, remember the variant-generating functions need to be defined on all used workers (generating the variants in parallel on the workers allows COBREXA to run the screening process very efficiently, without unnecessary sending of bulk model data). Prefixing the definition with <code>@everywhere</code> is usually sufficient for that purpose.</p></div></div><h2 id="Passing-extra-arguments-to-the-analysis-function"><a class="docs-heading-anchor" href="#Passing-extra-arguments-to-the-analysis-function">Passing extra arguments to the analysis function</a><a id="Passing-extra-arguments-to-the-analysis-function-1"></a><a class="docs-heading-anchor-permalink" href="#Passing-extra-arguments-to-the-analysis-function" title="Permalink"></a></h2><p>Some analysis functions may take additional arguments, which you might want to vary for the analysis. <code>modifications</code> argument of <a href="../../functions/analysis/#COBREXA.flux_balance_analysis_dict-Tuple{MetabolicModel, Vararg{Any}}"><code>flux_balance_analysis_dict</code></a> is one example of such argument, allowing you to specify details of the optimization procedure.</p><p><a href="../../functions/analysis/#COBREXA.screen-Tuple"><code>screen</code></a> function allows you to do precisely that – apart from <code>variants</code>, you may also specify an array of <code>args</code> of the same shape as <code>variants</code>, the entries of which will get passed together with the generated model variants to your specified analysis function. If either of the arguments is missing (or set to <code>nothing</code>), it is defaulted to &quot;no modifications&quot; or &quot;no arguments&quot;.</p><p>The arguments <em>must</em> be tuples; you may need to make 1-tuples from your data (e.g. using <code>(value,)</code>) if you want to pass just a single argument.</p><p>Let&#39;s try to use that functionality for trying to find a sufficient amount of iterations needed for Tulip solver to find a feasible solution:</p><pre><code class="language-julia">screen(m,
args = [(i,) for i in 5:15], # the iteration counts, packed in 1-tuples
analysis = (m,a) -&gt; # `args` elements get passed as the extra parameter here
flux_balance_analysis_vec(m,
......@@ -87,4 +87,4 @@ end</code></pre><p>In turn, these variants can be used in <a href="../../functio
nothing
nothing
[7.47738193404817, 1.8840414375838503e-8, 4.860861010127701, -16.023526104614593, … ]
[7.47738193404817, 1.8840414375838503e-8, 4.860861010127701, -16.023526104614593, … ]</code></pre></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../">« All advanced tutorials</a><a class="docs-footer-nextpage" href="../2_custom_model/">Working with custom models »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> on <span class="colophon-date" title="Monday 29 November 2021 12:47">Monday 29 November 2021</span>. Using Julia version 1.6.0.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
[7.47738193404817, 1.8840414375838503e-8, 4.860861010127701, -16.023526104614593, … ]</code></pre></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../">« All advanced tutorials</a><a class="docs-footer-nextpage" href="../2_custom_model/">Working with custom models »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> on <span class="colophon-date" title="Wednesday 1 December 2021 12:01">Wednesday 1 December 2021</span>. Using Julia version 1.7.0-rc3.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
dev/advanced/2_custom_model/index.html
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......@@ -43,4 +43,4 @@ Dict{String, Float64} with 5 entries:
&quot;rxn4&quot; =&gt; 1.0
</code></pre><h2 id="Writing-generic-model-modifications"><a class="docs-heading-anchor" href="#Writing-generic-model-modifications">Writing generic model modifications</a><a id="Writing-generic-model-modifications-1"></a><a class="docs-heading-anchor-permalink" href="#Writing-generic-model-modifications" title="Permalink"></a></h2><p>The custom model structure can also be made compatible with many of the existing variant-generating functions and analysis modifiers.</p><p>The functions prepared for use as &quot;variants&quot; in <a href="../../functions/analysis/#COBREXA.screen-Tuple"><code>screen</code></a>, usually prefixed by <code>with_</code>, have their generic variants that only call simpler, overloadable functions for each specific model. This choice is based on the overloading dispatch system of Julia. For example,<a href="../../functions/reconstruction/#COBREXA.with_removed_metabolites-Tuple"><code>with_removed_metabolites</code></a> is implemented very generically by reducing the problem to some specific <a href="../../functions/utils/#COBREXA.remove_metabolites-Tuple{CoreModel, AbstractVector{Int64}}"><code>remove_metabolites</code></a> functions selected by the dispatch, as follows:</p><pre><code class="language-julia">with_removed_metabolites(args...; kwargs...) =
m -&gt; remove_metabolites(m, args...; kwargs...)</code></pre><p>To be able to use <a href="../../functions/reconstruction/#COBREXA.with_removed_metabolites-Tuple"><code>with_removed_metabolites</code></a> in your model, we can just overload the actual inner function. For the simple circular model, the modification might as well look like this:</p><pre><code class="language-julia">COBREXA.remove_metabolites(m::CircularModel, n::Int) =
return CircularModel(m.size - n)</code></pre><div class="admonition is-danger"><header class="admonition-header">Functions that generate model variants must be pure</header><div class="admonition-body"><p>Notice that the function is &quot;pure&quot;, i.e., does not make any in-place modifications to the original model structure. That property is required for <a href="../../functions/analysis/#COBREXA.screen-Tuple"><code>screen</code></a> and other functions to properly and predictably apply the modifications to the model. To expose potential in-place modifications to your codebase, you should instead overload the &quot;bang&quot; counterpart of remove metabolites, called <a href="../../functions/utils/#COBREXA.remove_metabolites!-Tuple{CoreModel, AbstractVector{Int64}}"><code>remove_metabolites!</code></a>.</p></div></div></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../1_variants/">« Exploring many model variants</a><a class="docs-footer-nextpage" href="../../notebooks/">All notebooks »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> on <span class="colophon-date" title="Monday 29 November 2021 12:47">Monday 29 November 2021</span>. Using Julia version 1.6.0.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
return CircularModel(m.size - n)</code></pre><div class="admonition is-danger"><header class="admonition-header">Functions that generate model variants must be pure</header><div class="admonition-body"><p>Notice that the function is &quot;pure&quot;, i.e., does not make any in-place modifications to the original model structure. That property is required for <a href="../../functions/analysis/#COBREXA.screen-Tuple"><code>screen</code></a> and other functions to properly and predictably apply the modifications to the model. To expose potential in-place modifications to your codebase, you should instead overload the &quot;bang&quot; counterpart of remove metabolites, called <a href="../../functions/utils/#COBREXA.remove_metabolites!-Tuple{CoreModel, AbstractVector{Int64}}"><code>remove_metabolites!</code></a>.</p></div></div></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../1_variants/">« Exploring many model variants</a><a class="docs-footer-nextpage" href="../../notebooks/">All notebooks »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> on <span class="colophon-date" title="Wednesday 1 December 2021 12:01">Wednesday 1 December 2021</span>. Using Julia version 1.7.0-rc3.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
dev/advanced/index.html
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class="is-active"><a href>All advanced tutorials</a></li></ul></nav><div class="docs-right"><a class="docs-edit-link" href="https://github.com/lcsb-biocore/COBREXA.jl/blob/master/docs/src/advanced.md" title="Edit on GitHub"><span class="docs-icon fab"></span><span class="docs-label is-hidden-touch">Edit on GitHub</span></a><a class="docs-settings-button fas fa-cog" id="documenter-settings-button" href="#" title="Settings"></a><a class="docs-sidebar-button fa fa-bars is-hidden-desktop" id="documenter-sidebar-button" href="#"></a></div></header><article class="content" id="documenter-page"><h1 id="COBREXA-Advanced-tutorials"><a class="docs-heading-anchor" href="#COBREXA-Advanced-tutorials">COBREXA Advanced tutorials</a><a id="COBREXA-Advanced-tutorials-1"></a><a class="docs-heading-anchor-permalink" href="#COBREXA-Advanced-tutorials" title="Permalink"></a></h1><ul><li><a href="1_variants/#Exploring-many-model-variants">Exploring many model variants</a></li><ul><li><a href="1_variants/#Variant-specification">Variant specification</a></li><li><a href="1_variants/#Writing-custom-variant-functions">Writing custom variant functions</a></li><li><a href="1_variants/#Passing-extra-arguments-to-the-analysis-function">Passing extra arguments to the analysis function</a></li></ul><li><a href="2_custom_model/#Working-with-custom-models">Working with custom models</a></li><ul><li><a href="2_custom_model/#Writing-the-generic-accessors">Writing the generic accessors</a></li><li><a href="2_custom_model/#Writing-generic-model-modifications">Writing generic model modifications</a></li></ul></ul></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../tutorials/4_modifying/">« Modifying and saving the models</a><a class="docs-footer-nextpage" href="1_variants/">Exploring many model variants »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a 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$ julia</code></pre><p>With Julia, you can install the development version of the package from the directory as follows:</p><pre><code class="language-julia">(v1.6) pkg&gt; add .</code></pre><p>(press <code>]</code> to get into the packaging environment)</p><p>This adds the <code>COBREXA.jl</code> package and all its dependencies. You can verify that the installation worked by typing:</p><pre><code class="language-julia">(v1.6) pkg&gt; status</code></pre><p>If you are planning to develop the package, it is often easier to install the package in development mode, with <code>dev</code> command:</p><pre><code class="language-julia">(v1.6) pkg&gt; dev .</code></pre><p>That causes the package to always load with whatever code changes that you added to the source directory.</p><h4 id="Finally:-load-COBREXA.jl"><a class="docs-heading-anchor" href="#Finally:-load-COBREXA.jl">Finally: load COBREXA.jl</a><a id="Finally:-load-COBREXA.jl-1"></a><a class="docs-heading-anchor-permalink" href="#Finally:-load-COBREXA.jl" title="Permalink"></a></h4><p>With both of above options, you should get COBREXA.jl installed, which means that the following command should, without errors, load the package and make COBREXA.jl functions available for testing:</p><pre><code class="language-julia">julia&gt; using COBREXA</code></pre><p>You may now freely modify the code and test the result.</p><p>Remember that if you want to work in the environment of the package, you need to <em>activate</em> it. That causes, among other, that the additional dependencies specified with packaging <code>add</code> command will be written automaticaly to <code>Project.toml</code> file of your local COBREXA.jl clone, not to your global environment. Activation is simple: when in the directory of the package, just type the command into the packaging shell:</p><pre><code class="language-julia">(v1.6) pkg&gt; activate</code></pre><h3 id="Step-2:-Publish-your-changes"><a class="docs-heading-anchor" href="#Step-2:-Publish-your-changes">Step 2: Publish your changes</a><a id="Step-2:-Publish-your-changes-1"></a><a class="docs-heading-anchor-permalink" href="#Step-2:-Publish-your-changes" title="Permalink"></a></h3><p>You are expected to make a fork of the main COBREXA.jl repository, and open a pull request from that one to the <code>develop</code> branch of the main repository. For creating the fork, just hit the &quot;Fork&quot; button on GitHub.</p><p>After that, change the directory to your repository and adjust the remotes:</p><pre><code class="language-bash">$ cd ~/.julia/dev/COBREXA # or any other directory, as needed
$ git remote rename origin upstream # renames the origin (the main COBREXA.jl repo) to upstream
$ git remote add origin git@github.com:yourUsername/COBREXA.jl.git # adds the link to your clone as new origin
$ git fetch origin # fetches the refs from your repo</code></pre><p>In the above code, change <code>yourUsername</code> is your GitHub username.</p><p>When the renaming is done, start a new branch at <code>upstream/master</code>. In the code snippet, substitute <code>yn</code> for your initials (Your Name here) and give the new feature a better name than <code>somefeature</code>:</p><pre><code class="language-bash">$ git checkout -b yn-somefeature origin/master</code></pre><p>Commit any changes and features that you like to the new branch. When the commits look complete to you, push the branch to your repository fork:</p><pre><code class="language-bash">$ git push -u origin yn-somefeature</code></pre><p>This makes your changes visible in your repository. After that, you can navigate to <a href="https://github.com/LCSB-BioCore/COBREXA.jl/pulls">GitHub&#39;s pull request page</a>, where you should immediately see a big green button that helps you to create a pull request for this branch. Read the section below for precise details and guidelines on submitting the pull requests.</p><h2 id="How-to-submit-a-pull-request-(PR)-with-your-modification/enhancement?"><a class="docs-heading-anchor" href="#How-to-submit-a-pull-request-(PR)-with-your-modification/enhancement?">How to submit a pull request (PR) with your modification/enhancement?</a><a id="How-to-submit-a-pull-request-(PR)-with-your-modification/enhancement?-1"></a><a class="docs-heading-anchor-permalink" href="#How-to-submit-a-pull-request-(PR)-with-your-modification/enhancement?" title="Permalink"></a></h2><ol><li><strong>Make a fork of the repository</strong>, commit the modifications in a <strong>separate branch</strong> and push the branch to your fork.</li><li>Make a pull request where you describe the motivation and expected outcome for the users. Specifically, consider any possible incompatibilities, and the necessity to increment the version number after your changes are applied. Set the target branch to <code>develop</code>.</li><li>After submitting the pull request, verify that all status checks (tests, documentation) are passing. Make sure any new contribution is properly documented and tested (you may want to check with coverage tools, using <code>test --coverage</code> from the Julia packaging shell)</li></ol><p>After you submitted a pull request, a label might be assigned that allows us to track and manage issues and pull requests.</p><h3 id="Code-culture-and-style-recommendations"><a class="docs-heading-anchor" href="#Code-culture-and-style-recommendations">Code culture and style recommendations</a><a id="Code-culture-and-style-recommendations-1"></a><a class="docs-heading-anchor-permalink" href="#Code-culture-and-style-recommendations" title="Permalink"></a></h3><p>Follow basic rules for software maintainability and extensibility:</p><ul><li>Do not reimplement functionality that is available in other packages, unless the reimplementation is either trivial and short, or there is a grave need to do so because the other implementations are deficient in some manner.</li><li>Try to keep the function names and interfaces consistent with ecosystem standards and the other functions in the package. Consistency reduces the amount of surprise on the user side, thus lowers the need to reach for documentation, and in turn makes the software much easier and faster to use.</li><li>Code less. Shorter code is almost always better unless demonstrated otherwise, e.g. with a benchmark. Avoid repetitive boilerplate (there should be ways to generate it, if needed).</li><li>Keep the functionality &quot;open&quot; and composable. In particular, avoid all unnecessarily opaque and leaky abstractions (common in object-oriented programming).</li><li>Avoid producing lots of &quot;informative&quot; text side-output by default, unless that is what the user asked for.</li><li>Adhere to the code formatting rules defined by <a href="https://github.com/domluna/JuliaFormatter.jl">JuliaFormatter</a>. We usually have a bot running that checks all PRs and reports whether the code is properly formatted.</li></ul><p>Follow the common rules for making easily mergable and reviewable PRs:</p><ul><li>Create one PR for each logical &quot;feature&quot; you want to merge. If your change is more complex and contains multiple &quot;stages&quot;, open multiple PRs.</li><li>Keep the test coverage reasonably high.</li><li>If you commit many small, partial changes in a PR, you may help us save energy by prefixing your commit names with <code>[skip ci]</code>, which deactivates the CI trigger on that commit. With each skipped CI, you save a few watt-hours of energy. Testing just the &quot;final&quot; commit of the pull-request branch is sufficient.</li></ul><h2 id="For-developers:-What-is-the-expected-branch-management/workflow?"><a class="docs-heading-anchor" href="#For-developers:-What-is-the-expected-branch-management/workflow?">For developers: What is the expected branch management/workflow?</a><a id="For-developers:-What-is-the-expected-branch-management/workflow?-1"></a><a class="docs-heading-anchor-permalink" href="#For-developers:-What-is-the-expected-branch-management/workflow?" title="Permalink"></a></h2><p>The workflow is based on <a href="https://docs.gitlab.com/ee/topics/gitlab_flow.html">GitLab flow</a>, i.e., a <code>develop</code> branch with <code>feature</code> branches being merged into the <code>develop</code> branch, all periodically merged to <code>master</code> branch. Depending on your access rights, you may open the <code>feature</code> branch in this repository, or in your fork.</p><p>The guidelines can be summarized as such:</p><ul><li>when making a contribution, create one new branch and open one new PR for each new independent feature or bugfix</li><li>do not push to another branch unless it is your own</li><li>try to get a review before merging unless the change is trivial and non-impacting</li><li>consider prefixing your branch names with your initials, so that one can easily see who owns which branch (e.g. <code>ad-somefeature</code> would be committed by Arthur Dent)</li></ul></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../functions/utils/">« Utilities</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> on <span class="colophon-date" title="Monday 29 November 2021 12:47">Monday 29 November 2021</span>. Using Julia version 1.6.0.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
$ git fetch origin # fetches the refs from your repo</code></pre><p>In the above code, change <code>yourUsername</code> is your GitHub username.</p><p>When the renaming is done, start a new branch at <code>upstream/master</code>. In the code snippet, substitute <code>yn</code> for your initials (Your Name here) and give the new feature a better name than <code>somefeature</code>:</p><pre><code class="language-bash">$ git checkout -b yn-somefeature origin/master</code></pre><p>Commit any changes and features that you like to the new branch. When the commits look complete to you, push the branch to your repository fork:</p><pre><code class="language-bash">$ git push -u origin yn-somefeature</code></pre><p>This makes your changes visible in your repository. After that, you can navigate to <a href="https://github.com/LCSB-BioCore/COBREXA.jl/pulls">GitHub&#39;s pull request page</a>, where you should immediately see a big green button that helps you to create a pull request for this branch. Read the section below for precise details and guidelines on submitting the pull requests.</p><h2 id="How-to-submit-a-pull-request-(PR)-with-your-modification/enhancement?"><a class="docs-heading-anchor" href="#How-to-submit-a-pull-request-(PR)-with-your-modification/enhancement?">How to submit a pull request (PR) with your modification/enhancement?</a><a id="How-to-submit-a-pull-request-(PR)-with-your-modification/enhancement?-1"></a><a class="docs-heading-anchor-permalink" href="#How-to-submit-a-pull-request-(PR)-with-your-modification/enhancement?" title="Permalink"></a></h2><ol><li><strong>Make a fork of the repository</strong>, commit the modifications in a <strong>separate branch</strong> and push the branch to your fork.</li><li>Make a pull request where you describe the motivation and expected outcome for the users. Specifically, consider any possible incompatibilities, and the necessity to increment the version number after your changes are applied. Set the target branch to <code>develop</code>.</li><li>After submitting the pull request, verify that all status checks (tests, documentation) are passing. Make sure any new contribution is properly documented and tested (you may want to check with coverage tools, using <code>test --coverage</code> from the Julia packaging shell)</li></ol><p>After you submitted a pull request, a label might be assigned that allows us to track and manage issues and pull requests.</p><h3 id="Code-culture-and-style-recommendations"><a class="docs-heading-anchor" href="#Code-culture-and-style-recommendations">Code culture and style recommendations</a><a id="Code-culture-and-style-recommendations-1"></a><a class="docs-heading-anchor-permalink" href="#Code-culture-and-style-recommendations" title="Permalink"></a></h3><p>Follow basic rules for software maintainability and extensibility:</p><ul><li>Do not reimplement functionality that is available in other packages, unless the reimplementation is either trivial and short, or there is a grave need to do so because the other implementations are deficient in some manner.</li><li>Try to keep the function names and interfaces consistent with ecosystem standards and the other functions in the package. Consistency reduces the amount of surprise on the user side, thus lowers the need to reach for documentation, and in turn makes the software much easier and faster to use.</li><li>Code less. Shorter code is almost always better unless demonstrated otherwise, e.g. with a benchmark. Avoid repetitive boilerplate (there should be ways to generate it, if needed).</li><li>Keep the functionality &quot;open&quot; and composable. In particular, avoid all unnecessarily opaque and leaky abstractions (common in object-oriented programming).</li><li>Avoid producing lots of &quot;informative&quot; text side-output by default, unless that is what the user asked for.</li><li>Adhere to the code formatting rules defined by <a href="https://github.com/domluna/JuliaFormatter.jl">JuliaFormatter</a>. We usually have a bot running that checks all PRs and reports whether the code is properly formatted.</li></ul><p>Follow the common rules for making easily mergable and reviewable PRs:</p><ul><li>Create one PR for each logical &quot;feature&quot; you want to merge. If your change is more complex and contains multiple &quot;stages&quot;, open multiple PRs.</li><li>Keep the test coverage reasonably high.</li><li>If you commit many small, partial changes in a PR, you may help us save energy by prefixing your commit names with <code>[skip ci]</code>, which deactivates the CI trigger on that commit. With each skipped CI, you save a few watt-hours of energy. Testing just the &quot;final&quot; commit of the pull-request branch is sufficient.</li></ul><h2 id="For-developers:-What-is-the-expected-branch-management/workflow?"><a class="docs-heading-anchor" href="#For-developers:-What-is-the-expected-branch-management/workflow?">For developers: What is the expected branch management/workflow?</a><a id="For-developers:-What-is-the-expected-branch-management/workflow?-1"></a><a class="docs-heading-anchor-permalink" href="#For-developers:-What-is-the-expected-branch-management/workflow?" title="Permalink"></a></h2><p>The workflow is based on <a href="https://docs.gitlab.com/ee/topics/gitlab_flow.html">GitLab flow</a>, i.e., a <code>develop</code> branch with <code>feature</code> branches being merged into the <code>develop</code> branch, all periodically merged to <code>master</code> branch. Depending on your access rights, you may open the <code>feature</code> branch in this repository, or in your fork.</p><p>The guidelines can be summarized as such:</p><ul><li>when making a contribution, create one new branch and open one new PR for each new independent feature or bugfix</li><li>do not push to another branch unless it is your own</li><li>try to get a review before merging unless the change is trivial and non-impacting</li><li>consider prefixing your branch names with your initials, so that one can easily see who owns which branch (e.g. <code>ad-somefeature</code> would be committed by Arthur Dent)</li></ul></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../functions/utils/">« Utilities</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> on <span class="colophon-date" title="Wednesday 1 December 2021 12:01">Wednesday 1 December 2021</span>. Using Julia version 1.7.0-rc3.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
dev/index.html
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......@@ -83,4 +83,4 @@ res = screen(m,
&quot;CS&quot; =&gt; 2.44779e-14
&quot;PGM&quot; =&gt; 1.04221e-15
&quot;TKT1&quot; =&gt; 0.864759
⋮ =&gt; ⋮</code></pre><h2 id="Basic-and-quick-start-tutorials"><a class="docs-heading-anchor" href="#Basic-and-quick-start-tutorials">Basic and quick-start tutorials</a><a id="Basic-and-quick-start-tutorials-1"></a><a class="docs-heading-anchor-permalink" href="#Basic-and-quick-start-tutorials" title="Permalink"></a></h2><p>Detailed tutorial content is <a href="tutorials/">available here</a>.</p><ul><li><a href="tutorials/1_loading/#Loading-and-converting-model-data">Loading and converting model data</a></li><li><a href="tutorials/2_analysis/#Basic-analysis-of-constraint-based-models">Basic analysis of constraint-based models</a></li><li><a href="tutorials/3_hpc/#Distributed-processing-and-HPC-environments">Distributed processing and HPC environments</a></li><li><a href="tutorials/4_modifying/#Modifying-and-saving-the-models">Modifying and saving the models</a></li></ul><h2 id="Advanced-tutorials"><a class="docs-heading-anchor" href="#Advanced-tutorials">Advanced tutorials</a><a id="Advanced-tutorials-1"></a><a class="docs-heading-anchor-permalink" href="#Advanced-tutorials" title="Permalink"></a></h2><p>Detailed listing of advanced tutorials is <a href="advanced/">available here</a>.</p><ul><li><a href="advanced/1_variants/#Exploring-many-model-variants">Exploring many model variants</a></li><li><a href="advanced/2_custom_model/#Working-with-custom-models">Working with custom models</a></li></ul><h2 id="Example-notebooks-and-workflows"><a class="docs-heading-anchor" href="#Example-notebooks-and-workflows">Example notebooks and workflows</a><a id="Example-notebooks-and-workflows-1"></a><a class="docs-heading-anchor-permalink" href="#Example-notebooks-and-workflows" title="Permalink"></a></h2><p>Detailed notebook content is <a href="notebooks/">available here</a>.</p><ul><li><a href="notebooks/1_loading_converting_saving/#Loading,-converting,-and-saving-models">Loading, converting, and saving models</a></li><li><a href="notebooks/2_finding_balance/#Finding-balance-and-variability-of-constraint-based-models">Finding balance and variability of constraint-based models</a></li><li><a href="notebooks/3_basic_stdmodel_usage/#Basic-usage-of-StandardModel">Basic usage of <code>StandardModel</code></a></li><li><a href="notebooks/4_basic_core_coupled_usage/#Basic-usage-of-CoreModel-and-CoreModelCoupled">Basic usage of <code>CoreModel</code> and <code>CoreModelCoupled</code></a></li><li><a href="notebooks/5_basic_stdmodel_construction/#Model-construction-and-modification">Model construction and modification</a></li><li><a href="notebooks/6_screening/#Exploring-model-variants-with-screen">Exploring model variants with <code>screen</code></a></li><li><a href="notebooks/7_community_model/#Building-and-analysing-a-small-community-model">Building and analysing a small community model</a></li><li><a href="notebooks/8_custom_model/#Using-a-custom-model-data-structure">Using a custom model data structure</a></li><li><a href="notebooks/9_max_min_driving_force_analysis/#Maximum-minimum-driving-force-analysis">Maximum-minimum driving force analysis</a></li></ul><h2 id="Functions-reference"><a class="docs-heading-anchor" href="#Functions-reference">Functions reference</a><a id="Functions-reference-1"></a><a class="docs-heading-anchor-permalink" href="#Functions-reference" title="Permalink"></a></h2><ul><li><a href="functions/#Types-and-functions">Types and functions</a></li></ul><h2 id="Contribution-guide"><a class="docs-heading-anchor" href="#Contribution-guide">Contribution guide</a><a id="Contribution-guide-1"></a><a class="docs-heading-anchor-permalink" href="#Contribution-guide" title="Permalink"></a></h2><p>If you wish to contribute code, patches or improvements to <code>COBREXA.jl</code>, please read the basic <a href="howToContribute/">contribution guidelines and hints.</a>.</p><h2 id="Acknowledgements"><a class="docs-heading-anchor" href="#Acknowledgements">Acknowledgements</a><a id="Acknowledgements-1"></a><a class="docs-heading-anchor-permalink" href="#Acknowledgements" title="Permalink"></a></h2><p><code>COBREXA.jl</code> is developed at the Luxembourg Centre for Systems Biomedicine of the University of Luxembourg (<a href="https://wwwen.uni.lu/lcsb">uni.lu/lcsb</a>), cooperating with the Institute for Quantitative and Theoretical Biology at the Heinrich Heine University in Düsseldorf (<a href="https://www.qtb.hhu.de/">qtb.hhu.de</a>).</p><p>The development was supported by European Union&#39;s Horizon 2020 Programme under PerMedCoE project (<a href="https://permedcoe.eu/">permedcoe.eu</a>) agreement no. 951773.</p><img src="https://lcsb-biocore.github.io/COBREXA.jl/stable/assets/cobrexa.svg" alt="COBREXA logo" height="64px" style="height:64px; width:auto">   <img src="https://lcsb-biocore.github.io/COBREXA.jl/stable/assets/unilu.svg" alt="Uni.lu logo" height="64px" style="height:64px; width:auto">   <img src="https://lcsb-biocore.github.io/COBREXA.jl/stable/assets/lcsb.svg" alt="LCSB logo" height="64px" style="height:64px; width:auto">   <img src="https://lcsb-biocore.github.io/COBREXA.jl/stable/assets/hhu.svg" alt="HHU logo" height="64px" style="height:64px; width:auto">   <img src="https://lcsb-biocore.github.io/COBREXA.jl/stable/assets/qtb.svg" alt="QTB logo" height="64px" style="height:64px; width:auto">   <img src="https://lcsb-biocore.github.io/COBREXA.jl/stable/assets/permedcoe.svg" alt="PerMedCoE logo" height="64px" style="height:64px; width:auto"></article><nav class="docs-footer"><a class="docs-footer-nextpage" href="tutorials/">All tutorials »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> on <span class="colophon-date" title="Monday 29 November 2021 12:47">Monday 29 November 2021</span>. Using Julia version 1.6.0.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
⋮ =&gt; ⋮</code></pre><h2 id="Basic-and-quick-start-tutorials"><a class="docs-heading-anchor" href="#Basic-and-quick-start-tutorials">Basic and quick-start tutorials</a><a id="Basic-and-quick-start-tutorials-1"></a><a class="docs-heading-anchor-permalink" href="#Basic-and-quick-start-tutorials" title="Permalink"></a></h2><p>Detailed tutorial content is <a href="tutorials/">available here</a>.</p><ul><li><a href="tutorials/1_loading/#Loading-and-converting-model-data">Loading and converting model data</a></li><li><a href="tutorials/2_analysis/#Basic-analysis-of-constraint-based-models">Basic analysis of constraint-based models</a></li><li><a href="tutorials/3_hpc/#Distributed-processing-and-HPC-environments">Distributed processing and HPC environments</a></li><li><a href="tutorials/4_modifying/#Modifying-and-saving-the-models">Modifying and saving the models</a></li></ul><h2 id="Advanced-tutorials"><a class="docs-heading-anchor" href="#Advanced-tutorials">Advanced tutorials</a><a id="Advanced-tutorials-1"></a><a class="docs-heading-anchor-permalink" href="#Advanced-tutorials" title="Permalink"></a></h2><p>Detailed listing of advanced tutorials is <a href="advanced/">available here</a>.</p><ul><li><a href="advanced/1_variants/#Exploring-many-model-variants">Exploring many model variants</a></li><li><a href="advanced/2_custom_model/#Working-with-custom-models">Working with custom models</a></li></ul><h2 id="Example-notebooks-and-workflows"><a class="docs-heading-anchor" href="#Example-notebooks-and-workflows">Example notebooks and workflows</a><a id="Example-notebooks-and-workflows-1"></a><a class="docs-heading-anchor-permalink" href="#Example-notebooks-and-workflows" title="Permalink"></a></h2><p>Detailed notebook content is <a href="notebooks/">available here</a>.</p><ul><li><a href="notebooks/1_loading_converting_saving/#Loading,-converting,-and-saving-models">Loading, converting, and saving models</a></li><li><a href="notebooks/2_finding_balance/#Finding-balance-and-variability-of-constraint-based-models">Finding balance and variability of constraint-based models</a></li><li><a href="notebooks/3_basic_stdmodel_usage/#Basic-usage-of-StandardModel">Basic usage of <code>StandardModel</code></a></li><li><a href="notebooks/4_basic_core_coupled_usage/#Basic-usage-of-CoreModel-and-CoreModelCoupled">Basic usage of <code>CoreModel</code> and <code>CoreModelCoupled</code></a></li><li><a href="notebooks/5_basic_stdmodel_construction/#Model-construction-and-modification">Model construction and modification</a></li><li><a href="notebooks/6_screening/#Exploring-model-variants-with-screen">Exploring model variants with <code>screen</code></a></li><li><a href="notebooks/7_community_model/#Building-and-analysing-a-small-community-model">Building and analysing a small community model</a></li><li><a href="notebooks/8_custom_model/#Using-a-custom-model-data-structure">Using a custom model data structure</a></li><li><a href="notebooks/9_max_min_driving_force_analysis/#Maximum-minimum-driving-force-analysis">Maximum-minimum driving force analysis</a></li></ul><h2 id="Functions-reference"><a class="docs-heading-anchor" href="#Functions-reference">Functions reference</a><a id="Functions-reference-1"></a><a class="docs-heading-anchor-permalink" href="#Functions-reference" title="Permalink"></a></h2><ul><li><a href="functions/#Types-and-functions">Types and functions</a></li></ul><h2 id="Contribution-guide"><a class="docs-heading-anchor" href="#Contribution-guide">Contribution guide</a><a id="Contribution-guide-1"></a><a class="docs-heading-anchor-permalink" href="#Contribution-guide" title="Permalink"></a></h2><p>If you wish to contribute code, patches or improvements to <code>COBREXA.jl</code>, please read the basic <a href="howToContribute/">contribution guidelines and hints.</a>.</p><h2 id="Acknowledgements"><a class="docs-heading-anchor" href="#Acknowledgements">Acknowledgements</a><a id="Acknowledgements-1"></a><a class="docs-heading-anchor-permalink" href="#Acknowledgements" title="Permalink"></a></h2><p><code>COBREXA.jl</code> is developed at the Luxembourg Centre for Systems Biomedicine of the University of Luxembourg (<a href="https://wwwen.uni.lu/lcsb">uni.lu/lcsb</a>), cooperating with the Institute for Quantitative and Theoretical Biology at the Heinrich Heine University in Düsseldorf (<a href="https://www.qtb.hhu.de/">qtb.hhu.de</a>).</p><p>The development was supported by European Union&#39;s Horizon 2020 Programme under PerMedCoE project (<a href="https://permedcoe.eu/">permedcoe.eu</a>) agreement no. 951773.</p><img src="https://lcsb-biocore.github.io/COBREXA.jl/stable/assets/cobrexa.svg" alt="COBREXA logo" height="64px" style="height:64px; width:auto">   <img src="https://lcsb-biocore.github.io/COBREXA.jl/stable/assets/unilu.svg" alt="Uni.lu logo" height="64px" style="height:64px; width:auto">   <img src="https://lcsb-biocore.github.io/COBREXA.jl/stable/assets/lcsb.svg" alt="LCSB logo" height="64px" style="height:64px; width:auto">   <img src="https://lcsb-biocore.github.io/COBREXA.jl/stable/assets/hhu.svg" alt="HHU logo" height="64px" style="height:64px; width:auto">   <img src="https://lcsb-biocore.github.io/COBREXA.jl/stable/assets/qtb.svg" alt="QTB logo" height="64px" style="height:64px; width:auto">   <img src="https://lcsb-biocore.github.io/COBREXA.jl/stable/assets/permedcoe.svg" alt="PerMedCoE logo" height="64px" style="height:64px; width:auto"></article><nav class="docs-footer"><a class="docs-footer-nextpage" href="tutorials/">All tutorials »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> on <span class="colophon-date" title="Wednesday 1 December 2021 12:01">Wednesday 1 December 2021</span>. Using Julia version 1.7.0-rc3.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
dev/notebooks/1_loading_converting_saving.ipynb
View file @ 266994c5
%% Cell type:markdown id: tags:
# Loading, converting, and saving models
%% Cell type:markdown id: tags:
`COBREXA` can load models stored in `.mat`, `.json`, and `.xml` formats (with
the latter denoting SBML formatted models).
%% Cell type:markdown id: tags:
We will primarily use the *E. Coli* "core" model to demonstrate the utilities
found in `COBREXA`. First, let's download the model in several formats.
%% Cell type:code id: tags:
``` julia
# Downloads the model files if they don't already exist
!isfile("e_coli_core.mat") &&
download("http://bigg.ucsd.edu/static/models/e_coli_core.mat", "e_coli_core.mat");
!isfile("e_coli_core.json") &&
download("http://bigg.ucsd.edu/static/models/e_coli_core.json", "e_coli_core.json");
!isfile("e_coli_core.xml") &&
download("http://bigg.ucsd.edu/static/models/e_coli_core.xml", "e_coli_core.xml");
```
%% Cell type:markdown id: tags:
Now, load the package:
%% Cell type:code id: tags:
``` julia
using COBREXA
```
%% Cell type:markdown id: tags:
## Loading models
%% Cell type:markdown id: tags:
Load the models using the `load_model` function. Each model is able to
"pretty-print" itself, hiding the inner complexity.
%% Cell type:code id: tags:
``` julia
mat_model = load_model("e_coli_core.mat")
```
%% Output
Metabolic model of type MATModel\n\n⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠆⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠈⢄⠀⠀⠀⠀⠀⠀⠀⠈⠶⠴⡆⠀⠀⠀⠀⠀⠀\n⡀⢐⣀⢀⡀⡒⢒⣐⠀⣂⣂⠀⣂⣂⢂⠀⢀⠀⠀⠀⠀⠀⢀⠄⠀⠀⠀⢂⠀⢂⣀⣐⡒⡀⠆⢙⣀⠀⡀⠀\n⠀⠀⠀⠀⠀⠀⠁⠀⠀⠀⠀⠀⠀⠰⠀⠀⠀⠀⠀⠀⠀⠀⠀⠠⠀⠀⠀⠀⠀⡀⠀⠀⠀⠀⠈⢑⣀⣀⠀⠀\n⠀⠀⠃⠀⠃⠀⠀⠀⠘⠀⡇⠀⠀⠀⠀⠀⢸⠀⠀⠀⠀⠀⠀⠀⠁⠀⠀⠀⠀⠀⡜⠀⡄⣤⢠⠘⠙⢣⡇⠘\n⠀⠐⠀⡀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠄⡀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠐⠀⠀⠀⠀⠀⠐⠁⠉⠀⠀⠀⠀⠀⠘⠄\n⠀⢐⠀⠂⠀⠄⠠⠠⠀⠠⠆⠀⠄⠀⠄⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠁⠀⠀⠠⠀⠠⠀⠀⢀⠀⠀⠠⠀⠀⠁\n⢀⠐⠀⠨⢀⠁⠈⣈⠀⢁⣁⠀⠀⠀⠀⠈⠀⠀⠀⠀⠀⠀⠀⠀⠀⠄⠀⠁⢀⠀⢊⠉⠀⠀⠀⢀⠀⣀⠀⢀\n⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⡈⠀⡀⠆⠀⠆⠀⡀⠀⠀⠀⠀⠀⠀⠀⠈⠀⠀⠆⠀⠀⠀⠀⠀⠀⠀⠀⠀⠆⠀\n⠀⠀⠂⠀⡂⠀⠀⠁⠀⠀⠀⠈⠁⠀⠀⠀⠄⠄⢁⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠈⠀⠀⠀⠀⠀⠀\n⠈⠀⠁⠀⠀⢀⡀⠀⠠⠁⠁⠀⠑⠀⠐⠲⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠂⠀⠂⠀⠀⠀⠀⠀⠀⠊⠀⠀⠀⠈\n⠄⠠⢠⠀⠰⠀⠠⠀⠤⠦⠄⠈⠀⠀⠀⠠⠀⠁⠀⡀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠤⠄⠄⠠⠀⠀⠀⠀⠀\n⠂⠐⠀⠀⠐⡠⢐⠘⢃⠒⠂⡀⠄⠀⠀⠐⠀⠀⠀⢀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠒⠀⢀⢀⠀⠀⣀⠀⢀\n⠈⠀⠁⠀⡀⠀⠀⠀⠈⠁⠅⠀⠁⠀⢀⠈⠄⠔⠀⠀⠀⠀⠀⠀⠀⠀⠐⠀⠀⠀⠀⠀⠀⠀⠀⠈⠀⠀⠀⠈\n⠣⠁⠀⠀⠀⠀⠀⠀⠀⠀⠁⠀⠀⠀⠈⠀⠁⠁⠀⠈⡀⠀⠀⠀⠀⠀⠐⢣⠈⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀\n⠀⡀⠀⠀⠀⠀⠀⠀⠀⠀⡄⠀⠀⠀⠀⠂⠄⠤⠀⠀⠈⠂⠀⠀⠀⠀⠠⠀⠊⠒⣠⠀⠀⠀⠀⠀⠀⠀⠀⠀\nNumber of reactions: 95\nNumber of metabolites: 72\n
Metabolic model of type MATModel\nsparse([9, 51, 55, 64, 65, 34, 44, 59, 66, 64 … 20, 22, 23, 25, 16, 17, 34, 44, 57, 59], [1, 1, 1, 1, 1, 2, 2, 2, 2, 3 … 93, 93, 94, 94, 95, 95, 95, 95, 95, 95], [1.0, 1.0, -1.0, -1.0, 1.0, -1.0, 1.0, -1.0, 1.0, 1.0 … 1.0, -1.0, 1.0, -1.0, -1.0, 1.0, -1.0, 1.0, 1.0, -1.0], 72, 95)\nNumber of reactions: 95\nNumber of metabolites: 72\n
%% Cell type:code id: tags:
``` julia
json_model = load_model("e_coli_core.json")
```
%% Output
Metabolic model of type JSONModel\n\n⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠆⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠈⢄⠀⠀⠀⠀⠀⠀⠀⠈⠶⠴⡆⠀⠀⠀⠀⠀⠀\n⡀⢐⣀⢀⡀⡒⢒⣐⠀⣂⣂⠀⣂⣂⢂⠀⢀⠀⠀⠀⠀⠀⢀⠄⠀⠀⠀⢂⠀⢂⣀⣐⡒⡀⠆⢙⣀⠀⡀⠀\n⠀⠀⠀⠀⠀⠀⠁⠀⠀⠀⠀⠀⠀⠰⠀⠀⠀⠀⠀⠀⠀⠀⠀⠠⠀⠀⠀⠀⠀⡀⠀⠀⠀⠀⠈⢑⣀⣀⠀⠀\n⠀⠀⠃⠀⠃⠀⠀⠀⠘⠀⡇⠀⠀⠀⠀⠀⢸⠀⠀⠀⠀⠀⠀⠀⠁⠀⠀⠀⠀⠀⡜⠀⡄⣤⢠⠘⠙⢣⡇⠘\n⠀⠐⠀⡀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠄⡀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠐⠀⠀⠀⠀⠀⠐⠁⠉⠀⠀⠀⠀⠀⠘⠄\n⠀⢐⠀⠂⠀⠄⠠⠠⠀⠠⠆⠀⠄⠀⠄⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠁⠀⠀⠠⠀⠠⠀⠀⢀⠀⠀⠠⠀⠀⠁\n⢀⠐⠀⠨⢀⠁⠈⣈⠀⢁⣁⠀⠀⠀⠀⠈⠀⠀⠀⠀⠀⠀⠀⠀⠀⠄⠀⠁⢀⠀⢊⠉⠀⠀⠀⢀⠀⣀⠀⢀\n⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⡈⠀⡀⠆⠀⠆⠀⡀⠀⠀⠀⠀⠀⠀⠀⠈⠀⠀⠆⠀⠀⠀⠀⠀⠀⠀⠀⠀⠆⠀\n⠀⠀⠂⠀⡂⠀⠀⠁⠀⠀⠀⠈⠁⠀⠀⠀⠄⠄⢁⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠈⠀⠀⠀⠀⠀⠀\n⠈⠀⠁⠀⠀⢀⡀⠀⠠⠁⠁⠀⠑⠀⠐⠲⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠂⠀⠂⠀⠀⠀⠀⠀⠀⠊⠀⠀⠀⠈\n⠄⠠⢠⠀⠰⠀⠠⠀⠤⠦⠄⠈⠀⠀⠀⠠⠀⠁⠀⡀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠤⠄⠄⠠⠀⠀⠀⠀⠀\n⠂⠐⠀⠀⠐⡠⢐⠘⢃⠒⠂⡀⠄⠀⠀⠐⠀⠀⠀⢀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠒⠀⢀⢀⠀⠀⣀⠀⢀\n⠈⠀⠁⠀⡀⠀⠀⠀⠈⠁⠅⠀⠁⠀⢀⠈⠄⠔⠀⠀⠀⠀⠀⠀⠀⠀⠐⠀⠀⠀⠀⠀⠀⠀⠀⠈⠀⠀⠀⠈\n⠣⠁⠀⠀⠀⠀⠀⠀⠀⠀⠁⠀⠀⠀⠈⠀⠁⠁⠀⠈⡀⠀⠀⠀⠀⠀⠐⢣⠈⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀\n⠀⡀⠀⠀⠀⠀⠀⠀⠀⠀⡄⠀⠀⠀⠀⠂⠄⠤⠀⠀⠈⠂⠀⠀⠀⠀⠠⠀⠊⠒⣠⠀⠀⠀⠀⠀⠀⠀⠀⠀\nNumber of reactions: 95\nNumber of metabolites: 72\n
Metabolic model of type JSONModel\nsparse([9, 51, 55, 64, 65, 34, 44, 59, 66, 64 … 20, 22, 23, 25, 16, 17, 34, 44, 57, 59], [1, 1, 1, 1, 1, 2, 2, 2, 2, 3 … 93, 93, 94, 94, 95, 95, 95, 95, 95, 95], [1.0, 1.0, -1.0, -1.0, 1.0, -1.0, 1.0, -1.0, 1.0, 1.0 … 1.0, -1.0, 1.0, -1.0, -1.0, 1.0, -1.0, 1.0, 1.0, -1.0], 72, 95)\nNumber of reactions: 95\nNumber of metabolites: 72\n
%% Cell type:code id: tags:
``` julia
sbml_model = load_model("e_coli_core.xml")
```
%% Output
Metabolic model of type SBMLModel\n\n⠀⠈⢀⠀⡀⠀⠀⠀⠀⡠⠂⠀⠀⠀⠀⠈⠀⠄⠀⠀⠀⠀⠀⠀⠀⠀⠀⠠⠀⠀⠀⠀⢀⠐⡀⠀⠀⠀⠀⠄\n⠀⠐⠀⠀⠀⠀⠀⠀⡠⠂⠀⠀⠀⠀⢰⠱⣀⠀⡄⢐⠀⠀⢀⠀⠀⠀⡂⠄⠔⠁⠰⠀⠠⠀⣆⠀⠄⢠⢀⠄\n⠀⠀⠀⠀⠀⠀⠀⠀⠀⠁⠠⠀⠀⠐⠀⠀⠀⠀⠀⠀⢀⠀⠀⠐⠀⠂⠀⠀⠀⠄⠀⠐⠀⢁⠄⠀⠀⠀⠀⠀\n⠀⢀⠀⠐⡈⠀⡀⠀⠂⠀⣀⠀⠑⡈⢀⠀⠀⠀⠀⠀⡀⡠⠀⡀⠰⠁⠈⠂⠁⠀⠠⠀⠀⠂⡂⠀⠂⠂⠀⠀\n⠠⠀⠐⠀⠂⠀⠀⢀⠀⠀⠀⠀⠊⠀⡐⠊⠐⠀⠀⠀⠀⠀⠐⠀⠂⠀⠀⠐⠀⠀⠀⠀⠀⠁⠃⠠⠀⠁⠐⠀\n⠀⠠⠀⡀⠄⠀⠀⠂⠀⠀⠀⠠⠀⠠⠀⠀⠄⠀⠨⠀⠀⠀⠐⠀⠀⠄⢀⠀⠀⠀⠈⠀⠀⠀⠁⠄⠀⠀⠀⠀\n⠀⢐⠐⠀⠄⠀⡂⠀⢐⠀⠀⠀⠀⠂⢀⢀⠐⠂⡀⠈⠀⠀⠀⠂⠀⠈⠀⡀⡐⠀⢄⠀⢀⠀⡆⠀⡀⣀⡀⡐\n⠀⠈⠀⠀⠀⠀⠀⠐⢂⠀⢀⠀⠈⠀⠀⠀⠀⠀⠠⠀⠀⠠⠀⠀⠀⠈⠂⠀⠀⠀⠄⠐⠐⠀⠁⠀⠀⠑⠁⠀\n⠂⠠⠀⠀⠀⠀⠀⠀⠀⢀⠀⠀⠠⠈⠀⠀⠀⠀⠀⠁⠀⠀⠠⠐⠀⠁⠈⠀⠁⢀⠀⠀⠀⠀⠀⠀⠀⠀⠌⠀\n⠀⠀⠂⢨⠀⡀⠀⠐⠁⠐⠀⠐⠊⠀⠀⠀⠀⠀⠀⠀⠀⠀⠢⠒⠈⠐⠐⠁⠂⠀⠀⠀⠄⠓⠕⠂⠃⠁⠀⠐\n⠠⠀⠨⠀⠁⠤⠄⠀⠁⡄⠀⠂⠠⠄⢈⠌⠠⠄⠀⢀⠀⠀⠀⠄⠨⠀⡤⠀⢀⠀⢀⠠⠀⠁⡔⠨⠀⠈⠄⠀\n⠀⢀⢀⣀⠀⡠⡒⢀⢀⣀⠀⢀⣀⡀⢀⠀⢀⠀⡀⠀⡀⠀⠈⣀⠀⢀⣀⠀⡀⠀⢀⠁⢀⣀⣀⡀⡠⡀⡀⣀\n⠀⠄⠀⠀⠀⠀⠀⠀⠀⠂⠁⠀⠀⠀⠀⠀⠀⣠⠀⠀⡀⠀⠀⠀⠀⠀⠀⠀⠈⠀⠀⠀⠀⠀⠀⠐⠀⠀⠀⠀\n⢀⠂⠀⠀⠂⠀⠈⠀⠐⠀⠀⠀⠁⠀⠀⠀⡀⠔⠑⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠢⠀⠀⡀⠂⠈⠀⠀⠀⠄\n⠀⠐⠀⠀⡂⠀⠂⠀⠀⠀⠒⠐⠄⠂⠐⠀⠘⡀⠀⠠⡂⠃⠀⠂⠄⠂⠀⠀⠀⠀⡀⠀⡀⠀⡂⠂⠀⠀⢀⠀\nNumber of reactions: 95\nNumber of metabolites: 72\n
Metabolic model of type SBMLModel\nsparse([41, 23, 51, 67, 61, 65, 1, 7, 19, 28 … 72, 3, 8, 33, 57, 66, 31, 45, 46, 57], [1, 2, 2, 2, 3, 3, 4, 4, 4, 4 … 93, 94, 94, 94, 94, 94, 95, 95, 95, 95], [-1.0, -1.0, -1.0, 1.0, -1.0, 1.0, 1.0, -1.0, 1.0, -1.0 … 1.0, -1.0, 1.0, -1.0, 1.0, 1.0, 1.0, -1.0, -1.0, 1.0], 72, 95)\nNumber of reactions: 95\nNumber of metabolites: 72\n
%% Cell type:markdown id: tags:
You can directly inspect the model objects, although only with a specific way
for each specific type.
%% Cell type:markdown id: tags:
JSON models contain their corresponding JSON:
%% Cell type:code id: tags:
``` julia
json_model.json
```
%% Output
Dict{String, Any} with 6 entries:\n "metabolites" => Any[Dict{String, Any}("compartment"=>"e", "name"=>"D-Glucos…\n "id" => "e_coli_core"\n "compartments" => Dict{String, Any}("c"=>"cytosol", "e"=>"extracellular space…\n "reactions" => Any[Dict{String, Any}("name"=>"Phosphofructokinase", "metab…\n "version" => "1"\n "genes" => Any[Dict{String, Any}("name"=>"adhE", "id"=>"b1241", "notes…
%% Cell type:markdown id: tags:
SBML models contain a complicated structure from [`SBML.jl`
package](https://github.com/LCSB-BioCore/SBML.jl):
%% Cell type:code id: tags:
``` julia
typeof(sbml_model.sbml)
```
%% Output
SBML.Model
%% Cell type:markdown id: tags:
MAT models contain MATLAB data:
%% Cell type:code id: tags:
``` julia
mat_model.mat
```
%% Output
Dict{String, Any} with 17 entries:\n "description" => "e_coli_core"\n "c" => [0.0; 0.0; … ; 0.0; 0.0]\n "rev" => [0; 0; … ; 1; 0]\n "mets" => Any["glc__D_e"; "gln__L_c"; … ; "g3p_c"; "g6p_c"]\n "grRules" => Any["b3916 or b1723"; "((b0902 and b0903) and b2579) or (b09…\n "subSystems" => Any["Glycolysis/Gluconeogenesis"; "Pyruvate Metabolism"; … ;…\n "b" => [0.0; 0.0; … ; 0.0; 0.0]\n "metFormulas" => Any["C6H12O6"; "C5H10N2O3"; … ; "C3H5O6P"; "C6H11O9P"]\n "rxnGeneMat" => …\n "S" => [0.0 0.0 … 0.0 0.0; 0.0 0.0 … 0.0 0.0; … ; 0.0 0.0 … 0.0 0.0…\n "metNames" => Any["D-Glucose"; "L-Glutamine"; … ; "Glyceraldehyde 3-phosph…\n "lb" => [0.0; 0.0; … ; -1000.0; 0.0]\n "metCharge" => [0.0; 0.0; … ; -2.0; -2.0]\n "ub" => [1000.0; 1000.0; … ; 1000.0; 1000.0]\n "rxnNames" => Any["Phosphofructokinase"; "Pyruvate formate lyase"; … ; "O2…\n "rxns" => Any["PFK"; "PFL"; … ; "O2t"; "PDH"]\n "genes" => Any["b1241"; "b0351"; … ; "b2935"; "b3919"]
Dict{String, Any} with 17 entries:\n "description" => "e_coli_core"\n "c" => [0.0; 0.0; … ; 0.0; 0.0;;]\n "rev" => [0; 0; … ; 1; 0;;]\n "mets" => Any["glc__D_e"; "gln__L_c"; … ; "g3p_c"; "g6p_c";;]\n "grRules" => Any["b3916 or b1723"; "((b0902 and b0903) and b2579) or (b09…\n "subSystems" => Any["Glycolysis/Gluconeogenesis"; "Pyruvate Metabolism"; … ;…\n "b" => [0.0; 0.0; … ; 0.0; 0.0;;]\n "metFormulas" => Any["C6H12O6"; "C5H10N2O3"; … ; "C3H5O6P"; "C6H11O9P";;]\n "rxnGeneMat" => sparse([6, 10, 6, 11, 27, 82, 93, 94, 12, 12 … 37, 38, 38,…\n "S" => [0.0 0.0 … 0.0 0.0; 0.0 0.0 … 0.0 0.0; … ; 0.0 0.0 … 0.0 0.0…\n "metNames" => Any["D-Glucose"; "L-Glutamine"; … ; "Glyceraldehyde 3-phosph…\n "lb" => [0.0; 0.0; … ; -1000.0; 0.0;;]\n "metCharge" => [0.0; 0.0; … ; -2.0; -2.0;;]\n "ub" => [1000.0; 1000.0; … ; 1000.0; 1000.0;;]\n "rxnNames" => Any["Phosphofructokinase"; "Pyruvate formate lyase"; … ; "O2…\n "rxns" => Any["PFK"; "PFL"; … ; "O2t"; "PDH";;]\n "genes" => Any["b1241"; "b0351"; … ; "b2935"; "b3919";;]
%% Cell type:markdown id: tags:
## Using the generic interface to access model details
%% Cell type:markdown id: tags:
To prevent the complexities of object representation, `COBREXA.jl` uses a set
of generic interface functions that extract various important information
from all supported model types. This approach ensures that the analysis
functions can work on any data.
%% Cell type:markdown id: tags:
For example, you can check the reactions and metabolites contained in SBML
and JSON models using the same accessor:
%% Cell type:code id: tags:
``` julia
reactions(json_model)
```
%% Output
95-element Vector{String}:\n "PFK"\n "PFL"\n "PGI"\n "PGK"\n "PGL"\n "ACALD"\n "AKGt2r"\n "PGM"\n "PIt2r"\n "ALCD2x"\n ⋮\n "MALt2_2"\n "MDH"\n "ME1"\n "ME2"\n "NADH16"\n "NADTRHD"\n "NH4t"\n "O2t"\n "PDH"
%% Cell type:code id: tags:
``` julia
reactions(sbml_model)
```
%% Output
95-element Vector{String}:\n "R_EX_fum_e"\n "R_ACONTb"\n "R_TPI"\n "R_SUCOAS"\n "R_GLNS"\n "R_EX_pi_e"\n "R_PPC"\n "R_O2t"\n "R_G6PDH2r"\n "R_TALA"\n ⋮\n "R_THD2"\n "R_EX_h2o_e"\n "R_GLUSy"\n "R_ME1"\n "R_GLUN"\n "R_EX_o2_e"\n "R_FRUpts2"\n "R_ALCD2x"\n "R_PIt2r"
%% Cell type:code id: tags:
``` julia
issetequal(reactions(json_model), reactions(mat_model)) # do models contain the same reactions?
```
%% Output
true
%% Cell type:markdown id: tags:
All accessors are defined in a single file in COBREXA source code; you may
therefore get a list of all accessors as follows:
%% Cell type:code id: tags:
``` julia
using InteractiveUtils
for method in filter(
x -> endswith(string(x.file), "MetabolicModel.jl"),
InteractiveUtils.methodswith(MetabolicModel, COBREXA),
)
println(method.name)
end
```
%% Output
balance
bounds
coupling
coupling_bounds
gene_annotations
gene_notes
genes
metabolite_annotations
metabolite_charge
metabolite_compartment
metabolite_formula
metabolite_notes
metabolites
n_coupling_constraints
n_genes
n_metabolites
n_reactions
objective
precache!
reaction_annotations
reaction_gene_association
reaction_notes
reaction_stoichiometry
reaction_subsystem
reactions
stoichiometry
%% Cell type:markdown id: tags:
## Converting between model types
%% Cell type:markdown id: tags:
It is possible to convert model types to-and-fro. To do this, use the
`convert` function, which is overloaded from Julia's `Base`.
%% Cell type:code id: tags:
``` julia
m = convert(MATModel, json_model)
```
%% Output
Metabolic model of type MATModel\n\n⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠆⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠈⢄⠀⠀⠀⠀⠀⠀⠀⠈⠶⠴⡆⠀⠀⠀⠀⠀⠀\n⡀⢐⣀⢀⡀⡒⢒⣐⠀⣂⣂⠀⣂⣂⢂⠀⢀⠀⠀⠀⠀⠀⢀⠄⠀⠀⠀⢂⠀⢂⣀⣐⡒⡀⠆⢙⣀⠀⡀⠀\n⠀⠀⠀⠀⠀⠀⠁⠀⠀⠀⠀⠀⠀⠰⠀⠀⠀⠀⠀⠀⠀⠀⠀⠠⠀⠀⠀⠀⠀⡀⠀⠀⠀⠀⠈⢑⣀⣀⠀⠀\n⠀⠀⠃⠀⠃⠀⠀⠀⠘⠀⡇⠀⠀⠀⠀⠀⢸⠀⠀⠀⠀⠀⠀⠀⠁⠀⠀⠀⠀⠀⡜⠀⡄⣤⢠⠘⠙⢣⡇⠘\n⠀⠐⠀⡀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠄⡀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠐⠀⠀⠀⠀⠀⠐⠁⠉⠀⠀⠀⠀⠀⠘⠄\n⠀⢐⠀⠂⠀⠄⠠⠠⠀⠠⠆⠀⠄⠀⠄⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠁⠀⠀⠠⠀⠠⠀⠀⢀⠀⠀⠠⠀⠀⠁\n⢀⠐⠀⠨⢀⠁⠈⣈⠀⢁⣁⠀⠀⠀⠀⠈⠀⠀⠀⠀⠀⠀⠀⠀⠀⠄⠀⠁⢀⠀⢊⠉⠀⠀⠀⢀⠀⣀⠀⢀\n⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⡈⠀⡀⠆⠀⠆⠀⡀⠀⠀⠀⠀⠀⠀⠀⠈⠀⠀⠆⠀⠀⠀⠀⠀⠀⠀⠀⠀⠆⠀\n⠀⠀⠂⠀⡂⠀⠀⠁⠀⠀⠀⠈⠁⠀⠀⠀⠄⠄⢁⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠈⠀⠀⠀⠀⠀⠀\n⠈⠀⠁⠀⠀⢀⡀⠀⠠⠁⠁⠀⠑⠀⠐⠲⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠂⠀⠂⠀⠀⠀⠀⠀⠀⠊⠀⠀⠀⠈\n⠄⠠⢠⠀⠰⠀⠠⠀⠤⠦⠄⠈⠀⠀⠀⠠⠀⠁⠀⡀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠤⠄⠄⠠⠀⠀⠀⠀⠀\n⠂⠐⠀⠀⠐⡠⢐⠘⢃⠒⠂⡀⠄⠀⠀⠐⠀⠀⠀⢀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠒⠀⢀⢀⠀⠀⣀⠀⢀\n⠈⠀⠁⠀⡀⠀⠀⠀⠈⠁⠅⠀⠁⠀⢀⠈⠄⠔⠀⠀⠀⠀⠀⠀⠀⠀⠐⠀⠀⠀⠀⠀⠀⠀⠀⠈⠀⠀⠀⠈\n⠣⠁⠀⠀⠀⠀⠀⠀⠀⠀⠁⠀⠀⠀⠈⠀⠁⠁⠀⠈⡀⠀⠀⠀⠀⠀⠐⢣⠈⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀\n⠀⡀⠀⠀⠀⠀⠀⠀⠀⠀⡄⠀⠀⠀⠀⠂⠄⠤⠀⠀⠈⠂⠀⠀⠀⠀⠠⠀⠊⠒⣠⠀⠀⠀⠀⠀⠀⠀⠀⠀\nNumber of reactions: 95\nNumber of metabolites: 72\n
Metabolic model of type MATModel\nsparse([9, 51, 55, 64, 65, 34, 44, 59, 66, 64 … 20, 22, 23, 25, 16, 17, 34, 44, 57, 59], [1, 1, 1, 1, 1, 2, 2, 2, 2, 3 … 93, 93, 94, 94, 95, 95, 95, 95, 95, 95], [1.0, 1.0, -1.0, -1.0, 1.0, -1.0, 1.0, -1.0, 1.0, 1.0 … 1.0, -1.0, 1.0, -1.0, -1.0, 1.0, -1.0, 1.0, 1.0, -1.0], 72, 95)\nNumber of reactions: 95\nNumber of metabolites: 72\n
%% Cell type:markdown id: tags:
`m` will now contain the MATLAB-style matrix representation of the model:
%% Cell type:code id: tags:
``` julia
Matrix(m.mat["S"])
```
%% Output
72×95 Matrix{Float64}:\n 0.0 0.0 0.0 0.0 0.0 0.0 0.0 … 0.0 0.0 0.0 0.0 0.0 0.0 0.0\n 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0\n 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0\n 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0\n 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0\n 0.0 0.0 0.0 0.0 0.0 0.0 0.0 … 0.0 0.0 0.0 0.0 0.0 0.0 0.0\n 0.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0\n 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0\n 1.0 0.0 0.0 0.0 1.0 1.0 1.0 0.0 0.0 -4.0 0.0 0.0 0.0 0.0\n 0.0 0.0 0.0 0.0 0.0 0.0 -1.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0\n ⋮ ⋮ ⋱ ⋮ \n -1.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0\n 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0\n 0.0 1.0 0.0 0.0 0.0 0.0 0.0 … 0.0 0.0 0.0 0.0 0.0 0.0 0.0\n 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0\n 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0\n 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0\n 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0\n 0.0 0.0 0.0 0.0 0.0 0.0 0.0 … 0.0 0.0 0.0 0.0 0.0 0.0 0.0\n 0.0 0.0 -1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
%% Cell type:markdown id: tags:
The loading and conversion can be combined using a shortcut:
%% Cell type:code id: tags:
``` julia
m = load_model(MATModel, "e_coli_core.json")
```
%% Output
Metabolic model of type MATModel\n\n⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠆⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠈⢄⠀⠀⠀⠀⠀⠀⠀⠈⠶⠴⡆⠀⠀⠀⠀⠀⠀\n⡀⢐⣀⢀⡀⡒⢒⣐⠀⣂⣂⠀⣂⣂⢂⠀⢀⠀⠀⠀⠀⠀⢀⠄⠀⠀⠀⢂⠀⢂⣀⣐⡒⡀⠆⢙⣀⠀⡀⠀\n⠀⠀⠀⠀⠀⠀⠁⠀⠀⠀⠀⠀⠀⠰⠀⠀⠀⠀⠀⠀⠀⠀⠀⠠⠀⠀⠀⠀⠀⡀⠀⠀⠀⠀⠈⢑⣀⣀⠀⠀\n⠀⠀⠃⠀⠃⠀⠀⠀⠘⠀⡇⠀⠀⠀⠀⠀⢸⠀⠀⠀⠀⠀⠀⠀⠁⠀⠀⠀⠀⠀⡜⠀⡄⣤⢠⠘⠙⢣⡇⠘\n⠀⠐⠀⡀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠄⡀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠐⠀⠀⠀⠀⠀⠐⠁⠉⠀⠀⠀⠀⠀⠘⠄\n⠀⢐⠀⠂⠀⠄⠠⠠⠀⠠⠆⠀⠄⠀⠄⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠁⠀⠀⠠⠀⠠⠀⠀⢀⠀⠀⠠⠀⠀⠁\n⢀⠐⠀⠨⢀⠁⠈⣈⠀⢁⣁⠀⠀⠀⠀⠈⠀⠀⠀⠀⠀⠀⠀⠀⠀⠄⠀⠁⢀⠀⢊⠉⠀⠀⠀⢀⠀⣀⠀⢀\n⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⡈⠀⡀⠆⠀⠆⠀⡀⠀⠀⠀⠀⠀⠀⠀⠈⠀⠀⠆⠀⠀⠀⠀⠀⠀⠀⠀⠀⠆⠀\n⠀⠀⠂⠀⡂⠀⠀⠁⠀⠀⠀⠈⠁⠀⠀⠀⠄⠄⢁⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠈⠀⠀⠀⠀⠀⠀\n⠈⠀⠁⠀⠀⢀⡀⠀⠠⠁⠁⠀⠑⠀⠐⠲⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠂⠀⠂⠀⠀⠀⠀⠀⠀⠊⠀⠀⠀⠈\n⠄⠠⢠⠀⠰⠀⠠⠀⠤⠦⠄⠈⠀⠀⠀⠠⠀⠁⠀⡀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠤⠄⠄⠠⠀⠀⠀⠀⠀\n⠂⠐⠀⠀⠐⡠⢐⠘⢃⠒⠂⡀⠄⠀⠀⠐⠀⠀⠀⢀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠒⠀⢀⢀⠀⠀⣀⠀⢀\n⠈⠀⠁⠀⡀⠀⠀⠀⠈⠁⠅⠀⠁⠀⢀⠈⠄⠔⠀⠀⠀⠀⠀⠀⠀⠀⠐⠀⠀⠀⠀⠀⠀⠀⠀⠈⠀⠀⠀⠈\n⠣⠁⠀⠀⠀⠀⠀⠀⠀⠀⠁⠀⠀⠀⠈⠀⠁⠁⠀⠈⡀⠀⠀⠀⠀⠀⠐⢣⠈⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀\n⠀⡀⠀⠀⠀⠀⠀⠀⠀⠀⡄⠀⠀⠀⠀⠂⠄⠤⠀⠀⠈⠂⠀⠀⠀⠀⠠⠀⠊⠒⣠⠀⠀⠀⠀⠀⠀⠀⠀⠀\nNumber of reactions: 95\nNumber of metabolites: 72\n
Metabolic model of type MATModel\nsparse([9, 51, 55, 64, 65, 34, 44, 59, 66, 64 … 20, 22, 23, 25, 16, 17, 34, 44, 57, 59], [1, 1, 1, 1, 1, 2, 2, 2, 2, 3 … 93, 93, 94, 94, 95, 95, 95, 95, 95, 95], [1.0, 1.0, -1.0, -1.0, 1.0, -1.0, 1.0, -1.0, 1.0, 1.0 … 1.0, -1.0, 1.0, -1.0, -1.0, 1.0, -1.0, 1.0, 1.0, -1.0], 72, 95)\nNumber of reactions: 95\nNumber of metabolites: 72\n
%% Cell type:markdown id: tags:
## Saving and exporting models
%% Cell type:markdown id: tags:
`COBREXA.jl` supports exporting the models in JSON and MAT format, using `save_model`.
%% Cell type:code id: tags:
``` julia
save_model(m, "converted_model.json")
save_model(m, "converted_model.mat")
```
%% Cell type:markdown id: tags:
If you need a non-standard suffix, use the type-specific saving functions:
%% Cell type:code id: tags:
``` julia
save_json_model(m, "file.without.a.good.suffix")
save_mat_model(m, "another.file.matlab")
```
%% Cell type:markdown id: tags:
If you are saving the models only for future processing in Julia environment,
it is often wasteful to encode the models to external formats and decode them
back. Instead, you can use the "native" Julia data format, accessible with
package `Serialization`.
This way, you can use `serialize` to save even the `StandardModel`
that has no file format associated:
%% Cell type:code id: tags:
``` julia
using Serialization
sm = convert(StandardModel, m)
open(f -> serialize(f, sm), "myModel.stdmodel", "w")
```
%% Cell type:markdown id: tags:
The models can then be loaded back using `deserialize`:
%% Cell type:code id: tags:
``` julia
sm2 = deserialize("myModel.stdmodel")
issetequal(metabolites(sm), metabolites(sm2))
```
%% Output
true
%% Cell type:markdown id: tags:
This form of loading operation is usually pretty quick:
%% Cell type:code id: tags:
``` julia
t = @elapsed deserialize("myModel.stdmodel")
@info "Deserialization took $t seconds"
```
%% Output
┌ Info: Deserialization took 0.001999536 seconds
└ @ Main.##258 string:2
┌ Info: Deserialization took 0.002294876 seconds
└ @ Main.##275 string:2
%% Cell type:markdown id: tags:
Notably, large and complicated models with thousands of reactions and
annotations can take seconds to decode properly. Serialization allows you to
almost completely remove this overhead, and scales well to tens of millions
of reactions.
%% Cell type:markdown id: tags:
---
*This notebook was generated using [Literate.jl](https://github.com/fredrikekre/Literate.jl).*
dev/notebooks/2_finding_balance.ipynb
View file @ 266994c5
%% Cell type:markdown id: tags:
# Finding balance and variability of constraint-based models
%% Cell type:markdown id: tags:
Here we will use `flux_balance_analysis`, `flux_variability_analysis`,
`parsimonious_flux_balance_analysis`, and
`minimize_metabolic_adjustment_analysis`, along with the modification functions of
`COBREXA.jl`, to analyze a toy model of *E. coli*.
%% Cell type:markdown id: tags:
If it is not already present, download the model.
%% Cell type:code id: tags:
``` julia
!isfile("e_coli_core.xml") &&
download("http://bigg.ucsd.edu/static/models/e_coli_core.xml", "e_coli_core.xml")
using COBREXA
model = load_model("e_coli_core.xml")
```
%% Output
Metabolic model of type SBMLModel\n\n⠀⠈⢀⠀⡀⠀⠀⠀⠀⡠⠂⠀⠀⠀⠀⠈⠀⠄⠀⠀⠀⠀⠀⠀⠀⠀⠀⠠⠀⠀⠀⠀⢀⠐⡀⠀⠀⠀⠀⠄\n⠀⠐⠀⠀⠀⠀⠀⠀⡠⠂⠀⠀⠀⠀⢰⠱⣀⠀⡄⢐⠀⠀⢀⠀⠀⠀⡂⠄⠔⠁⠰⠀⠠⠀⣆⠀⠄⢠⢀⠄\n⠀⠀⠀⠀⠀⠀⠀⠀⠀⠁⠠⠀⠀⠐⠀⠀⠀⠀⠀⠀⢀⠀⠀⠐⠀⠂⠀⠀⠀⠄⠀⠐⠀⢁⠄⠀⠀⠀⠀⠀\n⠀⢀⠀⠐⡈⠀⡀⠀⠂⠀⣀⠀⠑⡈⢀⠀⠀⠀⠀⠀⡀⡠⠀⡀⠰⠁⠈⠂⠁⠀⠠⠀⠀⠂⡂⠀⠂⠂⠀⠀\n⠠⠀⠐⠀⠂⠀⠀⢀⠀⠀⠀⠀⠊⠀⡐⠊⠐⠀⠀⠀⠀⠀⠐⠀⠂⠀⠀⠐⠀⠀⠀⠀⠀⠁⠃⠠⠀⠁⠐⠀\n⠀⠠⠀⡀⠄⠀⠀⠂⠀⠀⠀⠠⠀⠠⠀⠀⠄⠀⠨⠀⠀⠀⠐⠀⠀⠄⢀⠀⠀⠀⠈⠀⠀⠀⠁⠄⠀⠀⠀⠀\n⠀⢐⠐⠀⠄⠀⡂⠀⢐⠀⠀⠀⠀⠂⢀⢀⠐⠂⡀⠈⠀⠀⠀⠂⠀⠈⠀⡀⡐⠀⢄⠀⢀⠀⡆⠀⡀⣀⡀⡐\n⠀⠈⠀⠀⠀⠀⠀⠐⢂⠀⢀⠀⠈⠀⠀⠀⠀⠀⠠⠀⠀⠠⠀⠀⠀⠈⠂⠀⠀⠀⠄⠐⠐⠀⠁⠀⠀⠑⠁⠀\n⠂⠠⠀⠀⠀⠀⠀⠀⠀⢀⠀⠀⠠⠈⠀⠀⠀⠀⠀⠁⠀⠀⠠⠐⠀⠁⠈⠀⠁⢀⠀⠀⠀⠀⠀⠀⠀⠀⠌⠀\n⠀⠀⠂⢨⠀⡀⠀⠐⠁⠐⠀⠐⠊⠀⠀⠀⠀⠀⠀⠀⠀⠀⠢⠒⠈⠐⠐⠁⠂⠀⠀⠀⠄⠓⠕⠂⠃⠁⠀⠐\n⠠⠀⠨⠀⠁⠤⠄⠀⠁⡄⠀⠂⠠⠄⢈⠌⠠⠄⠀⢀⠀⠀⠀⠄⠨⠀⡤⠀⢀⠀⢀⠠⠀⠁⡔⠨⠀⠈⠄⠀\n⠀⢀⢀⣀⠀⡠⡒⢀⢀⣀⠀⢀⣀⡀⢀⠀⢀⠀⡀⠀⡀⠀⠈⣀⠀⢀⣀⠀⡀⠀⢀⠁⢀⣀⣀⡀⡠⡀⡀⣀\n⠀⠄⠀⠀⠀⠀⠀⠀⠀⠂⠁⠀⠀⠀⠀⠀⠀⣠⠀⠀⡀⠀⠀⠀⠀⠀⠀⠀⠈⠀⠀⠀⠀⠀⠀⠐⠀⠀⠀⠀\n⢀⠂⠀⠀⠂⠀⠈⠀⠐⠀⠀⠀⠁⠀⠀⠀⡀⠔⠑⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠢⠀⠀⡀⠂⠈⠀⠀⠀⠄\n⠀⠐⠀⠀⡂⠀⠂⠀⠀⠀⠒⠐⠄⠂⠐⠀⠘⡀⠀⠠⡂⠃⠀⠂⠄⠂⠀⠀⠀⠀⡀⠀⡀⠀⡂⠂⠀⠀⢀⠀\nNumber of reactions: 95\nNumber of metabolites: 72\n
Metabolic model of type SBMLModel\nsparse([41, 23, 51, 67, 61, 65, 1, 7, 19, 28 … 72, 3, 8, 33, 57, 66, 31, 45, 46, 57], [1, 2, 2, 2, 3, 3, 4, 4, 4, 4 … 93, 94, 94, 94, 94, 94, 95, 95, 95, 95], [-1.0, -1.0, -1.0, 1.0, -1.0, 1.0, 1.0, -1.0, 1.0, -1.0 … 1.0, -1.0, 1.0, -1.0, 1.0, 1.0, 1.0, -1.0, -1.0, 1.0], 72, 95)\nNumber of reactions: 95\nNumber of metabolites: 72\n
%% Cell type:markdown id: tags:
## Optimization solvers in `COBREXA`
To actually perform any optimization based analysis we need to load an
optimizer. Any [`JuMP.jl`-supported
optimizers](https://jump.dev/JuMP.jl/stable/installation/#Supported-solvers)
will work. Here, we will use [`Tulip.jl`](https://github.com/ds4dm/Tulip.jl)
to optimize linear programs and
[`OSQP.jl`](https://osqp.org/docs/get_started/julia.html) to optimize quadratic
programs.
%% Cell type:code id: tags:
``` julia
using Tulip, OSQP, GLPK
```
%% Cell type:markdown id: tags:
## Flux balance analysis (FBA)
Most analysis functions come in several variants that produce different types
of output. All of them usually require a model and `JuMP.jl`-compatible
optimizer to work in the model.
In the case of FBA, you may choose from these variants (here using the
`Tulip` optimizer):
%% Cell type:code id: tags:
``` julia
vec_soln = flux_balance_analysis_vec(model, Tulip.Optimizer)
```
%% Output
95-element Vector{Float64}:\n -0.0\n 6.00724956649032\n 7.477381918907127\n -5.064375360152338\n 0.2234617471432185\n -3.214895030387032\n 2.504309432010867\n 21.799492758475754\n 4.959985078874371\n 1.496983802869297\n ⋮\n 3.375438217960911e-7\n 29.175827202685298\n 9.054357964341115e-9\n 4.817965631705414e-8\n 9.959461594581987e-9\n -21.799492758475754\n -0.0\n -1.4340676616267298e-9\n 3.214895030387032
%% Cell type:code id: tags:
``` julia
dict_soln = flux_balance_analysis_dict(model, Tulip.Optimizer)
```
%% Output
Dict{String, Float64} with 95 entries:\n "R_EX_fum_e" => -0.0\n "R_ACONTb" => 6.00725\n "R_TPI" => 7.47738\n "R_SUCOAS" => -5.06438\n "R_GLNS" => 0.223462\n "R_EX_pi_e" => -3.2149\n "R_PPC" => 2.50431\n "R_O2t" => 21.7995\n "R_G6PDH2r" => 4.95999\n "R_TALA" => 1.49698\n "R_PPCK" => 5.88317e-8\n "R_EX_lac__D_e" => 2.39394e-9\n "R_PGL" => 4.95999\n "R_H2Ot" => -29.1758\n "R_GLNabc" => -0.0\n "R_EX_co2_e" => 22.8098\n "R_EX_gln__L_e" => -0.0\n "R_EX_nh4_e" => -4.76532\n "R_MALt2_2" => -0.0\n ⋮ => ⋮
%% Cell type:markdown id: tags:
## Extending FBA with modifications
%% Cell type:markdown id: tags:
Often it is desirable to add a slight modification to the problem before
performing analysis, to see e.g. differences of the model behavior caused by
the change introduced.
`COBREXA.jl` supports several modifications by default, which include changing objective
sense, optimizer attributes, flux constraints, optimization objective, reaction and gene
knockouts, and others. These modifications are applied in the order they are specified. It
is up to the user to ensure that the changes are sensible.
%% Cell type:code id: tags:
``` julia
dict_soln = flux_balance_analysis_dict(
model,
OSQP.Optimizer;
modifications = [ # modifications are applied in order
# this changes the objective to maximize the biomass production
change_objective("R_BIOMASS_Ecoli_core_w_GAM"),
# this fixes a specific rate of the glucose exchange
change_constraint("R_EX_glc__D_e"; lb = -12, ub = -12),
# this knocks out two genes, i.e. constrains their associated reactions to zero.
knockout(["b0978", "b0734"]), ## the gene IDs are cytochrome oxidase (CYTBD)
# ignore the optimizer specified above and change it to Tulip
change_optimizer(Tulip.Optimizer),
# set a custom attribute of the Tulip optimizer (see Tulip docs for more possibilities)
change_optimizer_attribute("IPM_IterationsLimit", 110),
# explicitly tell the optimizer to maximize the new objective
change_sense(MAX_SENSE),
],
)
```
%% Output
Dict{String, Float64} with 95 entries:\n "R_EX_fum_e" => -0.0\n "R_ACONTb" => 7.03277\n "R_TPI" => 8.90908\n "R_SUCOAS" => -5.8921\n "R_GLNS" => 0.270339\n "R_EX_pi_e" => -3.88931\n "R_PPC" => 3.02966\n "R_O2t" => 25.7859\n "R_G6PDH2r" => 6.11782\n "R_TALA" => 1.85013\n "R_PPCK" => 5.26409e-10\n "R_EX_lac__D_e" => 4.37341e-12\n "R_PGL" => 6.11782\n "R_H2Ot" => -34.7096\n "R_GLNabc" => -0.0\n "R_EX_co2_e" => 27.0082\n "R_EX_gln__L_e" => -0.0\n "R_EX_nh4_e" => -5.76498\n "R_MALt2_2" => -0.0\n ⋮ => ⋮
%% Cell type:markdown id: tags:
This solution can be display using `flux_summary`. Note, this pretty printing only works
on flux solutions that are represented as dictionaries.
%% Cell type:code id: tags:
``` julia
flux_summary(dict_soln)
```
%% Output
Biomass\n R_BIOMASS_Ecoli_core_w_GAM: 1.0573\nImport\n R_EX_o2_e: -25.7859\n R_EX_glc__D_e: -12.0\n R_EX_nh4_e: -5.765\n R_EX_pi_e: -3.8893\nExport\n R_EX_h_e: 21.2085\n R_EX_co2_e: 27.0082\n R_EX_h2o_e: 34.7096\n
%% Cell type:markdown id: tags:
## Flux variability analysis (FVA)
%% Cell type:markdown id: tags:
The default FVA in `flux_variability_analysis` returns maximized and
minimized reaction fluxes in a matrix. Here we use the dictionary variant in
flux_variability_analysis_dict, to show how to easily access specific fluxes
from its results.
%% Cell type:code id: tags:
``` julia
fva_mins, fva_maxs = flux_variability_analysis_dict(
model,
Tulip.Optimizer;
bounds = objective_bounds(0.99), # the objective function is allowed to vary by ~1% from the FBA optimum
modifications = [
change_optimizer_attribute("IPM_IterationsLimit", 500),
change_constraint("R_EX_glc__D_e"; lb = -10, ub = -10),
change_constraint("R_EX_o2_e"; lb = 0.0, ub = 0.0),
],
)
```
%% Output
(Dict("R_EX_fum_e" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.23975681246428646, "R_TPI" => 9.758987664410151, "R_SUCOAS" => -0.0032176953711697304, "R_GLNS" => 0.060200571606221165, "R_EX_pi_e" => -0.7710723486676665, "R_PPC" => 0.648511462789616, "R_O2t" => 4.7620907185810674e-17, "R_G6PDH2r" => 0.09755599563531388, "R_TALA" => -0.004979593188388901…), "R_ACONTb" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.22607952399025047, "R_TPI" => 9.751315002264594, "R_SUCOAS" => -5.7476116849648756e-11, "R_GLNS" => 0.062181345572819555, "R_EX_pi_e" => -0.7708580440964182, "R_PPC" => 0.6578793157880826, "R_O2t" => 9.410658208197004e-15, "R_G6PDH2r" => 0.1207478223560313, "R_TALA" => 0.002761437630187624…), "R_TPI" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.22607952434490422, "R_TPI" => 9.485804104911805, "R_SUCOAS" => -8.335641656995056e-11, "R_GLNS" => 0.053580994933664666, "R_EX_pi_e" => -0.7708580445468374, "R_PPC" => 0.6004759354089005, "R_O2t" => 5.507347171694764e-15, "R_G6PDH2r" => 0.9172805135279788, "R_TALA" => 0.2682723346211751…), "R_SUCOAS" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.2955704771566707, "R_TPI" => 9.791564276285534, "R_SUCOAS" => -0.06949095362639839, "R_GLNS" => 0.05358099381935753, "R_EX_pi_e" => -0.7708580432289044, "R_PPC" => 0.6699668853183516, "R_O2t" => 3.13394692633907e-15, "R_G6PDH2r" => 9.897941427456658e-10, "R_TALA" => -0.03748783611687239…), "R_GLNS" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.2406424227465452, "R_TPI" => 9.757081490883413, "R_SUCOAS" => -0.0034442967413112913, "R_GLNS" => 0.05358099373941643, "R_EX_pi_e" => -0.7708580432437482, "R_PPC" => 0.6515935275838877, "R_O2t" => 2.1426954824772113e-16, "R_G6PDH2r" => 0.10344835719616492, "R_TALA" => -0.0030050507146060132…), "R_EX_pi_e" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.22836315673274257, "R_TPI" => 9.78945886346248, "R_SUCOAS" => -7.227000020845847e-11, "R_GLNS" => 0.05412221657627899, "R_EX_pi_e" => -0.7786444930367454, "R_PPC" => 0.6065413498231926, "R_O2t" => 4.51046301140303e-15, "R_G6PDH2r" => 1.4292033457498604e-9, "R_TALA" => -0.03786650122403871…), "R_PPC" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.24854826185014645, "R_TPI" => 9.758144304106896, "R_SUCOAS" => -1.7527365950313536e-13, "R_GLNS" => 0.060711429288066124, "R_EX_pi_e" => -0.7708580432063145, "R_PPC" => 0.6004759313481499, "R_O2t" => 1.0676969754863362e-16, "R_G6PDH2r" => 0.10025991755604913, "R_TALA" => -0.004067863926160701…), "R_O2t" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.2397547670699771, "R_TPI" => 9.758984098152247, "R_SUCOAS" => -0.003217059763568135, "R_GLNS" => 0.06020007476474629, "R_EX_pi_e" => -0.7710723341748742, "R_PPC" => 0.6485122957709831, "R_O2t" => 4.9009916436786396e-17, "R_G6PDH2r" => 0.09756670616534588, "R_TALA" => -0.004976022306907555…), "R_G6PDH2r" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.2413098384035294, "R_TPI" => 9.791500043356482, "R_SUCOAS" => -0.003585425307283908, "R_GLNS" => 0.06121279515312429, "R_EX_pi_e" => -0.7710955971575917, "R_PPC" => 0.6545319804571721, "R_O2t" => 2.1562429801722262e-16, "R_G6PDH2r" => 9.283567622367387e-12, "R_TALA" => -0.03749938900160984…), "R_TALA" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.22836318744798303, "R_TPI" => 9.789458867641589, "R_SUCOAS" => -8.182422356774574e-9, "R_GLNS" => 0.054122216635179424, "R_EX_pi_e" => -0.7786444672236877, "R_PPC" => 0.6065415024301886, "R_O2t" => 4.108918888876329e-14, "R_G6PDH2r" => 9.828550567579093e-9, "R_TALA" => -0.03786649716846829…)…), Dict("R_EX_fum_e" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.23975681246428646, "R_TPI" => 9.758987664410151, "R_SUCOAS" => -0.0032176953711697304, "R_GLNS" => 0.060200571606221165, "R_EX_pi_e" => -0.7710723486676665, "R_PPC" => 0.648511462789616, "R_O2t" => 4.7620907185810674e-17, "R_G6PDH2r" => 0.09755599563531388, "R_TALA" => -0.004979593188388901…), "R_ACONTb" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.29557047721986357, "R_TPI" => 9.791564276452807, "R_SUCOAS" => -0.06949095088677924, "R_GLNS" => 0.053580993802476364, "R_EX_pi_e" => -0.7708580432014581, "R_PPC" => 0.669966885055626, "R_O2t" => 5.4867723002985896e-15, "R_G6PDH2r" => 5.200538446278462e-10, "R_TALA" => -0.0374878362714213…), "R_TPI" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.24177376951630916, "R_TPI" => 9.791564276596803, "R_SUCOAS" => -0.0037135796370060203, "R_GLNS" => 0.06144138338428863, "R_EX_pi_e" => -0.7708580432384102, "R_PPC" => 0.655928636691913, "R_O2t" => 3.503241648282044e-16, "R_G6PDH2r" => 6.012119002464294e-11, "R_TALA" => -0.0374878364263768…), "R_SUCOAS" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.23694450009958637, "R_TPI" => 9.7578541338508, "R_SUCOAS" => -4.213751498134161e-12, "R_GLNS" => 0.06046918564757093, "R_EX_pi_e" => -0.7710794677351324, "R_PPC" => 0.6491018708187021, "R_O2t" => 2.0203965226776368e-16, "R_G6PDH2r" => 0.10095081244472187, "R_TALA" => -0.0038483337948307357…), "R_GLNS" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.22607952365569617, "R_TPI" => 9.791564276059317, "R_SUCOAS" => -5.4673258263777484e-11, "R_GLNS" => 0.24468111476697532, "R_EX_pi_e" => -0.7708580432075716, "R_PPC" => 0.6004759321859329, "R_O2t" => 1.2604324269135335e-14, "R_G6PDH2r" => 1.6926999040525598e-9, "R_TALA" => -0.037487835880989515…), "R_EX_pi_e" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.24017982085639003, "R_TPI" => 9.758339902976445, "R_SUCOAS" => -0.003337567801679041, "R_GLNS" => 0.06044010139704514, "R_EX_pi_e" => -0.7708580432135336, "R_PPC" => 0.6496831096146779, "R_O2t" => 4.733798443891441e-16, "R_G6PDH2r" => 0.09967312094148192, "R_TALA" => -0.004263462798038352…), "R_PPC" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.22607952347654484, "R_TPI" => 9.791564276535054, "R_SUCOAS" => -1.2665682284481008e-11, "R_GLNS" => 0.05358099376103458, "R_EX_pi_e" => -0.7708580432220014, "R_PPC" => 0.9826761788036762, "R_O2t" => -7.451157181351547e-16, "R_G6PDH2r" => 2.4914584091711995e-10, "R_TALA" => -0.03748783636345861…), "R_O2t" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.23975885844590922, "R_TPI" => 9.758991247095977, "R_SUCOAS" => -0.0032183313066518893, "R_GLNS" => 0.060201087253185896, "R_EX_pi_e" => -0.7710723630386553, "R_PPC" => 0.6485106398373328, "R_O2t" => 4.6259878518155594e-17, "R_G6PDH2r" => 0.09754523592034138, "R_TALA" => -0.0049831804589255705…), "R_G6PDH2r" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.22607952341995713, "R_TPI" => 9.485804077754599, "R_SUCOAS" => -7.70632409774389e-14, "R_GLNS" => 0.053580993733477245, "R_EX_pi_e" => -0.7708580431955058, "R_PPC" => 0.6004759313306891, "R_O2t" => 2.491455505240063e-17, "R_G6PDH2r" => 0.9172805966214608, "R_TALA" => 0.2682723624294833…), "R_TALA" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.2260795234203813, "R_TPI" => 9.485804077764492, "R_SUCOAS" => -2.2070646706247915e-14, "R_GLNS" => 0.05358099373347766, "R_EX_pi_e" => -0.7708580431970373, "R_PPC" => 0.6004759313313932, "R_O2t" => 2.2011253936851523e-18, "R_G6PDH2r" => 0.9172805965899173, "R_TALA" => 0.2682723624188306…)…))
(Dict("R_EX_fum_e" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.23975681252388875, "R_TPI" => 9.758987670019215, "R_SUCOAS" => -0.003217695420622425, "R_GLNS" => 0.06020057742388561, "R_EX_pi_e" => -0.7710723486299674, "R_PPC" => 0.6485114654496659, "R_O2t" => 4.7636840466449975e-17, "R_G6PDH2r" => 0.09755597883871935, "R_TALA" => -0.004979598785419143…), "R_ACONTb" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.22607952399024103, "R_TPI" => 9.751314994785577, "R_SUCOAS" => -5.747711214668542e-11, "R_GLNS" => 0.062181323693887736, "R_EX_pi_e" => -0.7708580440960587, "R_PPC" => 0.6578792778328494, "R_O2t" => 9.411084212042624e-15, "R_G6PDH2r" => 0.12074784479375521, "R_TALA" => 0.0027614451094113016…), "R_TPI" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.2260795243453041, "R_TPI" => 9.485804104877825, "R_SUCOAS" => -8.319304757951892e-11, "R_GLNS" => 0.05358099493359015, "R_EX_pi_e" => -0.7708580445453711, "R_PPC" => 0.6004759354091982, "R_O2t" => 5.359934820339382e-15, "R_G6PDH2r" => 0.9172805136407763, "R_TALA" => 0.2682723346609655…), "R_SUCOAS" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.29557047715224044, "R_TPI" => 9.791564276282955, "R_SUCOAS" => -0.06949095362117334, "R_GLNS" => 0.05358099381978238, "R_EX_pi_e" => -0.7708580432292014, "R_PPC" => 0.6699668853159306, "R_O2t" => 3.191211084827664e-15, "R_G6PDH2r" => 9.982382324749958e-10, "R_TALA" => -0.037487836114279326…), "R_GLNS" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.24064242596917626, "R_TPI" => 9.75708160792236, "R_SUCOAS" => -0.0034442975170188377, "R_GLNS" => 0.0535809937394168, "R_EX_pi_e" => -0.7708580432437464, "R_PPC" => 0.6515935674935543, "R_O2t" => 2.1424377258038788e-16, "R_G6PDH2r" => 0.10344800607932744, "R_TALA" => -0.003005167753552366…), "R_EX_pi_e" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.22836315673272758, "R_TPI" => 9.789458863462334, "R_SUCOAS" => -7.227058044154967e-11, "R_GLNS" => 0.05412221657624835, "R_EX_pi_e" => -0.7786444930369882, "R_PPC" => 0.606541349823176, "R_O2t" => 4.510775788338821e-15, "R_G6PDH2r" => 1.429168215925255e-9, "R_TALA" => -0.03786650122407263…), "R_PPC" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.2485481901699732, "R_TPI" => 9.758144252473867, "R_SUCOAS" => -1.75099877155713e-13, "R_GLNS" => 0.0607114201940413, "R_EX_pi_e" => -0.770858043206322, "R_PPC" => 0.6004759313481519, "R_O2t" => 1.0686845246346513e-16, "R_G6PDH2r" => 0.10026007245513789, "R_TALA" => -0.00406781229313153…), "R_O2t" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.23975476417384725, "R_TPI" => 9.758984092418991, "R_SUCOAS" => -0.0032170588900653063, "R_GLNS" => 0.06020006640693463, "R_EX_pi_e" => -0.771072334219399, "R_PPC" => 0.6485122872632033, "R_O2t" => 4.902121164864372e-17, "R_G6PDH2r" => 0.09756672332899578, "R_TALA" => -0.004976016587856012…), "R_G6PDH2r" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.24130980459385273, "R_TPI" => 9.791500043279633, "R_SUCOAS" => -0.0035854151174607306, "R_GLNS" => 0.0612127234286182, "R_EX_pi_e" => -0.7710955974418061, "R_PPC" => 0.6545319530113679, "R_O2t" => 2.155552554181346e-16, "R_G6PDH2r" => 9.283759662954366e-12, "R_TALA" => -0.037499389015432455…), "R_TALA" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.22836318744775283, "R_TPI" => 9.789458867641438, "R_SUCOAS" => -8.182361733333499e-9, "R_GLNS" => 0.05412221663518293, "R_EX_pi_e" => -0.7786444672239631, "R_PPC" => 0.6065415024286762, "R_O2t" => 4.108935134143224e-14, "R_G6PDH2r" => 9.828422042686805e-9, "R_TALA" => -0.03786649716850727…)…), Dict("R_EX_fum_e" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.23975681252388875, "R_TPI" => 9.758987670019215, "R_SUCOAS" => -0.003217695420622425, "R_GLNS" => 0.06020057742388561, "R_EX_pi_e" => -0.7710723486299674, "R_PPC" => 0.6485114654496659, "R_O2t" => 4.7636840466449975e-17, "R_G6PDH2r" => 0.09755597883871935, "R_TALA" => -0.004979598785419143…), "R_ACONTb" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.29557047721975777, "R_TPI" => 9.79156427645274, "R_SUCOAS" => -0.06949095088621661, "R_GLNS" => 0.0535809938024699, "R_EX_pi_e" => -0.7708580432015065, "R_PPC" => 0.669966885055497, "R_O2t" => 5.486413767863138e-15, "R_G6PDH2r" => 5.199963828733239e-10, "R_TALA" => -0.03748783627143602…), "R_TPI" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.24177375362265355, "R_TPI" => 9.791564276596777, "R_SUCOAS" => -0.003713574820679652, "R_GLNS" => 0.061441374870044536, "R_EX_pi_e" => -0.7708580432384676, "R_PPC" => 0.6559286179163718, "R_O2t" => 3.505736433264738e-16, "R_G6PDH2r" => 6.015355388027829e-11, "R_TALA" => -0.037487836426367944…), "R_SUCOAS" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.23694450651847213, "R_TPI" => 9.757854115958603, "R_SUCOAS" => -4.214391845861122e-12, "R_GLNS" => 0.060469177452495845, "R_EX_pi_e" => -0.7710794678567561, "R_PPC" => 0.6491017899927606, "R_O2t" => 2.0205854785849238e-16, "R_G6PDH2r" => 0.10095086602264308, "R_TALA" => -0.0038483159414384595…), "R_GLNS" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.22607952365568096, "R_TPI" => 9.791564276059372, "R_SUCOAS" => -5.4667871707558614e-11, "R_GLNS" => 0.2446811147673207, "R_EX_pi_e" => -0.7708580432075332, "R_PPC" => 0.6004759321858603, "R_O2t" => 1.2603107594234158e-14, "R_G6PDH2r" => 1.6925839005206303e-9, "R_TALA" => -0.037487835881007216…), "R_EX_pi_e" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.24017982501148905, "R_TPI" => 9.758339870110252, "R_SUCOAS" => -0.003337568935484476, "R_GLNS" => 0.06044007540384528, "R_EX_pi_e" => -0.7708580432135304, "R_PPC" => 0.6496831008287483, "R_O2t" => 4.734147830827286e-16, "R_G6PDH2r" => 0.09967321954006271, "R_TALA" => -0.004263429931844625…), "R_PPC" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.2260795234766408, "R_TPI" => 9.791564276535304, "R_SUCOAS" => -1.2654557928695605e-11, "R_GLNS" => 0.05358099376104628, "R_EX_pi_e" => -0.7708580432217733, "R_PPC" => 0.9826761788053896, "R_O2t" => -7.447072296632647e-16, "R_G6PDH2r" => 2.491419059931445e-10, "R_TALA" => -0.03748783636349198…), "R_O2t" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.23975885956391524, "R_TPI" => 9.75899124531553, "R_SUCOAS" => -0.0032183316533536104, "R_GLNS" => 0.06020108774390654, "R_EX_pi_e" => -0.7710723630183868, "R_PPC" => 0.6485106412140964, "R_O2t" => 4.6256792172025116e-17, "R_G6PDH2r" => 0.09754524127813421, "R_TALA" => -0.004983178672009124…), "R_G6PDH2r" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.22607952341983936, "R_TPI" => 9.48580407775266, "R_SUCOAS" => -9.208178288767948e-14, "R_GLNS" => 0.05358099373346173, "R_EX_pi_e" => -0.7708580431951753, "R_PPC" => 0.6004759313305169, "R_O2t" => 2.4880501477390976e-17, "R_G6PDH2r" => 0.9172805966276716, "R_TALA" => 0.26827236243157754…), "R_TALA" => Dict("R_EX_fum_e" => -0.0, "R_ACONTb" => 0.2260795234198597, "R_TPI" => 9.485804077755438, "R_SUCOAS" => -3.829553161833575e-14, "R_GLNS" => 0.053580993733406364, "R_EX_pi_e" => -0.7708580431954954, "R_PPC" => 0.6004759313306914, "R_O2t" => 1.978575548982736e-18, "R_G6PDH2r" => 0.9172805966189224, "R_TALA" => 0.2682723624286374…)…))
%% Cell type:code id: tags:
``` julia
fva_maxs["R_EX_ac_e"]["R_EX_ac_e"] # get the maximal acetate exchange flux
```
%% Output
8.518549434877563
8.518549434877523
%% Cell type:markdown id: tags:
Another option is to display this information using `flux_variability_summary`. This
pretty printing only works on flux variability analysis results where dictionary keys indicate
which flux is optimized and the associated value is a flux dictionary.
%% Cell type:code id: tags:
``` julia
flux_variability_summary((fva_mins, fva_maxs))
```
%% Output
Biomass Lower bound Upper bound\n R_BIOMASS_Ecoli_core_w_GAM: 0.2095 0.2095\nExchange\n R_EX_h_e: 28.2555 30.7398\n R_EX_for_e: 16.2978 17.8266\n R_EX_glc__D_e: -10.0 -10.0\n R_EX_etoh_e: 8.0419 9.0611\n R_EX_ac_e: 7.4484 8.5185\n R_EX_h2o_e: -7.1446 -6.3802\n R_EX_nh4_e: -1.2063 -1.1426\n R_EX_co2_e: -0.5655 1.1544\n R_EX_pi_e: -0.7786 -0.7709\n R_EX_lac__D_e: 0.0 0.5096\n R_EX_acald_e: 0.0 0.3058\n R_EX_pyr_e: 0.0 0.2548\n R_EX_succ_e: 0.0 0.1911\n R_EX_akg_e: 0.0 0.0665\n R_EX_glu__L_e: 0.0 0.0637\n R_EX_fum_e: -0.0 -0.0\n R_EX_mal__L_e: -0.0 -0.0\n R_EX_gln__L_e: -0.0 -0.0\n R_EX_o2_e: 0.0 0.0\n R_EX_fru_e: -0.0 -0.0\n
%% Cell type:markdown id: tags:
More sophisticated variants of `flux_variability_analysis` can be used to extract
specific pieces of information from the solved optimization problems. Here the objective
value of the minimized flux and the associated biomass growth rate is returned instead
of every flux.
%% Cell type:code id: tags:
``` julia
biomass_idx = first(indexin(["R_BIOMASS_Ecoli_core_w_GAM"], reactions(model))) # index of biomass function
vs = flux_variability_analysis(
model,
Tulip.Optimizer;
bounds = objective_bounds(0.50), # biomass can vary up to 50% less than optimum
modifications = [
change_optimizer_attribute("IPM_IterationsLimit", 500),
change_constraint("R_EX_glc__D_e"; lb = -10, ub = -10),
change_constraint("R_EX_o2_e"; lb = 0.0, ub = 0.0),
],
ret = m ->
(COBREXA.JuMP.objective_value(m), COBREXA.JuMP.value(m[:x][biomass_idx])), # m is the model and m[:x] extracts the fluxes from the model
)
```
%% Output
95×2 Matrix{Tuple{Float64, Float64}}:\n (0.0, 0.112692) (-0.0, 0.112692)\n (0.114182, 0.105831) (3.4504, 0.105831)\n (7.25136, 0.105831) (9.89473, 0.105831)\n (-3.08393, 0.105831) (-1.29492e-11, 0.112787)\n (0.0270611, 0.105831) (9.58206, 0.105831)\n (-0.778644, 0.211663) (-0.389322, 0.105831)\n (0.303271, 0.105831) (10.7656, 0.105831)\n (-5.49068e-18, 0.112692) (-5.53641e-18, 0.112692)\n (4.67779e-13, 0.112782) (7.93011, 0.105831)\n (-0.0378665, 0.211663) (2.62444, 0.105831)\n ⋮ \n (3.0129e-11, 0.112701) (20.9246, 0.105831)\n (-8.5579, 0.105831) (5.65485, 0.105831)\n (3.50341e-11, 0.112866) (9.555, 0.105831)\n (1.5999e-11, 0.112882) (9.37857, 0.105831)\n (6.05059e-11, 0.112888) (9.555, 0.105831)\n (0.0, 0.112692) (-0.0, 0.112692)\n (0.0, 0.112692) (-0.0, 0.112692)\n (-18.3915, 0.105831) (-1.59455e-11, 0.107865)\n (0.389322, 0.105831) (0.778644, 0.211663)
95×2 Matrix{Tuple{Float64, Float64}}:\n (0.0, 0.112692) (-0.0, 0.112692)\n (0.114182, 0.105831) (3.4504, 0.105831)\n (7.25136, 0.105831) (9.89473, 0.105831)\n (-3.08393, 0.105831) (-1.29494e-11, 0.112787)\n (0.0270611, 0.105831) (9.58206, 0.105831)\n (-0.778644, 0.211663) (-0.389322, 0.105831)\n (0.303271, 0.105831) (10.7656, 0.105831)\n (-5.4901e-18, 0.112692) (-5.53601e-18, 0.112692)\n (4.67779e-13, 0.112782) (7.93011, 0.105831)\n (-0.0378665, 0.211663) (2.62444, 0.105831)\n ⋮ \n (3.01295e-11, 0.112701) (20.9246, 0.105831)\n (-8.5579, 0.105831) (5.65485, 0.105831)\n (3.50341e-11, 0.112866) (9.555, 0.105831)\n (1.5999e-11, 0.112882) (9.37857, 0.105831)\n (6.05062e-11, 0.112888) (9.555, 0.105831)\n (0.0, 0.112692) (-0.0, 0.112692)\n (0.0, 0.112692) (-0.0, 0.112692)\n (-18.3915, 0.105831) (-1.59455e-11, 0.107865)\n (0.389322, 0.105831) (0.778644, 0.211663)
%% Cell type:code id: tags:
``` julia
fva_mins = Dict(rxn => flux for (rxn, flux) in zip(reactions(model), vs[:, 1]))
```
%% Output
Dict{String, Tuple{Float64, Float64}} with 95 entries:\n "R_EX_fum_e" => (0.0, 0.112692)\n "R_ACONTb" => (0.114182, 0.105831)\n "R_TPI" => (7.25136, 0.105831)\n "R_SUCOAS" => (-3.08393, 0.105831)\n "R_GLNS" => (0.0270611, 0.105831)\n "R_EX_pi_e" => (-0.778644, 0.211663)\n "R_PPC" => (0.303271, 0.105831)\n "R_O2t" => (-5.49068e-18, 0.112692)\n "R_G6PDH2r" => (4.67779e-13, 0.112782)\n "R_TALA" => (-0.0378665, 0.211663)\n "R_PPCK" => (1.41777e-11, 0.112871)\n "R_EX_lac__D_e" => (6.27487e-11, 0.11313)\n "R_PGL" => (4.67543e-13, 0.112782)\n "R_H2Ot" => (-5.65485, 0.105831)\n "R_GLNabc" => (0.0, 0.112692)\n "R_EX_co2_e" => (-9.38627, 0.105831)\n "R_EX_gln__L_e" => (0.0, 0.112692)\n "R_EX_nh4_e" => (-3.76208, 0.105831)\n "R_MALt2_2" => (0.0, 0.112692)\n ⋮ => ⋮
Dict{String, Tuple{Float64, Float64}} with 95 entries:\n "R_EX_fum_e" => (0.0, 0.112692)\n "R_ACONTb" => (0.114182, 0.105831)\n "R_TPI" => (7.25136, 0.105831)\n "R_SUCOAS" => (-3.08393, 0.105831)\n "R_GLNS" => (0.0270611, 0.105831)\n "R_EX_pi_e" => (-0.778644, 0.211663)\n "R_PPC" => (0.303271, 0.105831)\n "R_O2t" => (-5.4901e-18, 0.112692)\n "R_G6PDH2r" => (4.67779e-13, 0.112782)\n "R_TALA" => (-0.0378665, 0.211663)\n "R_PPCK" => (1.41777e-11, 0.112871)\n "R_EX_lac__D_e" => (6.27486e-11, 0.11313)\n "R_PGL" => (4.67543e-13, 0.112782)\n "R_H2Ot" => (-5.65485, 0.105831)\n "R_GLNabc" => (0.0, 0.112692)\n "R_EX_co2_e" => (-9.38627, 0.105831)\n "R_EX_gln__L_e" => (0.0, 0.112692)\n "R_EX_nh4_e" => (-3.76208, 0.105831)\n "R_MALt2_2" => (0.0, 0.112692)\n ⋮ => ⋮
%% Cell type:markdown id: tags:
## Parsimonious flux balance analysis (pFBA)
%% Cell type:markdown id: tags:
Parsimonious flux balance analysis (here in
`parsimonious_flux_balance_analysis` finds a unique flux solution
that minimizes the squared sum of fluxes of the system subject, while
maintaining the same objective value as the flux balance analysis solution.
Since we are optimizing a quadratic objective, we also need to switch to a
quadratic optimizer. In this case, OSQP will work. We demonstrate it on the
dictionary-returning variant of pFBA,
`parsimonious_flux_balance_analysis_dict`:
%% Cell type:code id: tags:
``` julia
dict_soln = parsimonious_flux_balance_analysis_dict(
model,
OSQP.Optimizer;
modifications = [
silence, # silence the optimizer (OSQP is very verbose by default)
change_constraint("R_EX_glc__D_e"; lb = -12, ub = -12),
change_optimizer_attribute("polish", true),
],
)
```
%% Output
Dict{String, Float64} with 95 entries:\n "R_EX_fum_e" => -0.0054306\n "R_ACONTb" => 6.51108\n "R_TPI" => 8.90211\n "R_SUCOAS" => -5.41568\n "R_GLNS" => 0.250914\n "R_EX_pi_e" => -3.85013\n "R_PPC" => 2.94799\n "R_O2t" => 25.1823\n "R_G6PDH2r" => 6.27109\n "R_TALA" => 1.90314\n "R_PPCK" => -0.00186526\n "R_EX_lac__D_e" => -0.00399055\n "R_PGL" => 6.27111\n "R_H2Ot" => -33.9472\n "R_GLNabc" => 0.0126618\n "R_EX_co2_e" => 26.4219\n "R_EX_gln__L_e" => -0.0126492\n "R_EX_nh4_e" => -5.67116\n "R_MALt2_2" => 0.00493596\n ⋮ => ⋮
%% Cell type:markdown id: tags:
The function also has the expectable second variant that returns a vector of
solutions, in `parsimonious_flux_balance_analysis_vec`. Here, we
utilize it to show how to use different optimizers for finding the optimum
and for solving the quadratic problem. That may be preferable if the
optimizer qualities differ for the differing tasks. pFBA allows you to
specify `qp_modifications` that are applied after the original optimum is
found, and before the quadratic part of the problem solving begins.
%% Cell type:code id: tags:
``` julia
vec_soln = parsimonious_flux_balance_analysis_vec(
model,
Tulip.Optimizer; # start with Tulip
modifications = [
change_constraint("R_EX_glc__D_e"; lb = -12, ub = -12),
change_optimizer_attribute("IPM_IterationsLimit", 500), # we may change Tulip-specific attributes here
],
qp_modifications = [
change_optimizer(OSQP.Optimizer), # now switch to OSQP (Tulip wouldn't be able to finish the computation)
change_optimizer_attribute("polish", true), # get an accurate solution, see OSQP's documentation
silence, # and make it quiet.
],
)
```
%% Output
95-element Vector{Float64}:\n -0.006231402533094581\n 6.847122967587614\n 8.914435875871503\n -5.738183656745528\n 0.25363156710733\n -3.8887743417980833\n 2.977310372502161\n 25.64208341306474\n 6.1991009754149715\n 1.877264043236841\n ⋮\n -0.0002197051126034427\n 34.49592944330335\n -0.0020752886988600542\n -0.0014018715428246171\n -0.002009900868927077\n -25.642083259145206\n 0.0161569956400718\n 0.004729690379188246\n 3.8887743479784547
%% Cell type:markdown id: tags:
## Minimizing metabolic adjustment analysis (MOMA)
%% Cell type:markdown id: tags:
MOMA is a technique used to find a flux distribution that is closest to some reference
distribution with respect to the Euclidian norm.
%% Cell type:code id: tags:
``` julia
reference_fluxes = parsimonious_flux_balance_analysis_dict( # reference distribution
model,
OSQP.Optimizer;
modifications = [silence, change_optimizer_attribute("polish", true)],
)
moma = minimize_metabolic_adjustment_analysis_dict(
model,
reference_fluxes,
OSQP.Optimizer;
modifications = [
silence,
change_optimizer_attribute("polish", true),
change_constraint("R_CYTBD"; lb = 0.0, ub = 0.0), # find flux distribution closest to the CYTBD knockout
],
)
```
%% Output
Dict{String, Float64} with 95 entries:\n "R_EX_fum_e" => -0.000110206\n "R_ACONTb" => 1.02916\n "R_TPI" => 8.96839\n "R_SUCOAS" => -0.000880332\n "R_GLNS" => 0.0157708\n "R_EX_pi_e" => -0.228594\n "R_PPC" => 7.04745\n "R_O2t" => -0.000135095\n "R_G6PDH2r" => 0.532365\n "R_TALA" => 0.166338\n "R_PPCK" => -0.000128188\n "R_EX_lac__D_e" => 0.000160938\n "R_PGL" => 0.532365\n "R_H2Ot" => -5.77982\n "R_GLNabc" => 2.40923e-5\n "R_EX_co2_e" => 5.23659\n "R_EX_gln__L_e" => -2.40628e-5\n "R_EX_nh4_e" => -1.29924\n "R_MALt2_2" => 4.47106e-5\n ⋮ => ⋮
%% Cell type:markdown id: tags:
## Composing (more complicated) modifications
%% Cell type:markdown id: tags:
`COBREXA.jl` contains a number of modifications that allow the user to analyze
non-standard variants of the classic FBA problem. These include thermodynamic
(`add_loopless_constraints`), capacity (`add_crowding_constraints`), and
kinetic/capacity (`add_moment_constraints`) modifications. The documentation of
each modification details what their purpose is. Here, we will demonstrate how these
modifications can be composed to generate even more interesting analyses.
%% Cell type:markdown id: tags:
Download the json formatted model so that the reaction identifiers correspond to the Escher map.
%% Cell type:code id: tags:
``` julia
!isfile("e_coli_core.json") &&
download("http://bigg.ucsd.edu/static/models/e_coli_core.json", "e_coli_core.json")
model = load_model("e_coli_core.json")
```
%% Output
Metabolic model of type JSONModel\n\n⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠆⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠈⢄⠀⠀⠀⠀⠀⠀⠀⠈⠶⠴⡆⠀⠀⠀⠀⠀⠀\n⡀⢐⣀⢀⡀⡒⢒⣐⠀⣂⣂⠀⣂⣂⢂⠀⢀⠀⠀⠀⠀⠀⢀⠄⠀⠀⠀⢂⠀⢂⣀⣐⡒⡀⠆⢙⣀⠀⡀⠀\n⠀⠀⠀⠀⠀⠀⠁⠀⠀⠀⠀⠀⠀⠰⠀⠀⠀⠀⠀⠀⠀⠀⠀⠠⠀⠀⠀⠀⠀⡀⠀⠀⠀⠀⠈⢑⣀⣀⠀⠀\n⠀⠀⠃⠀⠃⠀⠀⠀⠘⠀⡇⠀⠀⠀⠀⠀⢸⠀⠀⠀⠀⠀⠀⠀⠁⠀⠀⠀⠀⠀⡜⠀⡄⣤⢠⠘⠙⢣⡇⠘\n⠀⠐⠀⡀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠄⡀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠐⠀⠀⠀⠀⠀⠐⠁⠉⠀⠀⠀⠀⠀⠘⠄\n⠀⢐⠀⠂⠀⠄⠠⠠⠀⠠⠆⠀⠄⠀⠄⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠁⠀⠀⠠⠀⠠⠀⠀⢀⠀⠀⠠⠀⠀⠁\n⢀⠐⠀⠨⢀⠁⠈⣈⠀⢁⣁⠀⠀⠀⠀⠈⠀⠀⠀⠀⠀⠀⠀⠀⠀⠄⠀⠁⢀⠀⢊⠉⠀⠀⠀⢀⠀⣀⠀⢀\n⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⡈⠀⡀⠆⠀⠆⠀⡀⠀⠀⠀⠀⠀⠀⠀⠈⠀⠀⠆⠀⠀⠀⠀⠀⠀⠀⠀⠀⠆⠀\n⠀⠀⠂⠀⡂⠀⠀⠁⠀⠀⠀⠈⠁⠀⠀⠀⠄⠄⢁⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠈⠀⠀⠀⠀⠀⠀\n⠈⠀⠁⠀⠀⢀⡀⠀⠠⠁⠁⠀⠑⠀⠐⠲⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠂⠀⠂⠀⠀⠀⠀⠀⠀⠊⠀⠀⠀⠈\n⠄⠠⢠⠀⠰⠀⠠⠀⠤⠦⠄⠈⠀⠀⠀⠠⠀⠁⠀⡀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠤⠄⠄⠠⠀⠀⠀⠀⠀\n⠂⠐⠀⠀⠐⡠⢐⠘⢃⠒⠂⡀⠄⠀⠀⠐⠀⠀⠀⢀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠒⠀⢀⢀⠀⠀⣀⠀⢀\n⠈⠀⠁⠀⡀⠀⠀⠀⠈⠁⠅⠀⠁⠀⢀⠈⠄⠔⠀⠀⠀⠀⠀⠀⠀⠀⠐⠀⠀⠀⠀⠀⠀⠀⠀⠈⠀⠀⠀⠈\n⠣⠁⠀⠀⠀⠀⠀⠀⠀⠀⠁⠀⠀⠀⠈⠀⠁⠁⠀⠈⡀⠀⠀⠀⠀⠀⠐⢣⠈⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀\n⠀⡀⠀⠀⠀⠀⠀⠀⠀⠀⡄⠀⠀⠀⠀⠂⠄⠤⠀⠀⠈⠂⠀⠀⠀⠀⠠⠀⠊⠒⣠⠀⠀⠀⠀⠀⠀⠀⠀⠀\nNumber of reactions: 95\nNumber of metabolites: 72\n
Metabolic model of type JSONModel\nsparse([9, 51, 55, 64, 65, 34, 44, 59, 66, 64 … 20, 22, 23, 25, 16, 17, 34, 44, 57, 59], [1, 1, 1, 1, 1, 2, 2, 2, 2, 3 … 93, 93, 94, 94, 95, 95, 95, 95, 95, 95], [1.0, 1.0, -1.0, -1.0, 1.0, -1.0, 1.0, -1.0, 1.0, 1.0 … 1.0, -1.0, 1.0, -1.0, -1.0, 1.0, -1.0, 1.0, 1.0, -1.0], 72, 95)\nNumber of reactions: 95\nNumber of metabolites: 72\n
%% Cell type:markdown id: tags:
First find a flux distribution that is thermodyamically loopless and incorporates enzyme
capacity constraints by composing loopless FBA and FBAwMC.
%% Cell type:code id: tags:
``` julia
rid_crowding_weight = Dict(# crowding needs a weight for each flux
rid => 0.004 for rid in reactions(model) if
!looks_like_biomass_reaction(rid) && !looks_like_exchange_reaction(rid)
)
loopless_crowding_fluxes = flux_balance_analysis_dict(
model,
GLPK.Optimizer;
modifications = [
add_crowding_constraints(rid_crowding_weight),
add_loopless_constraints(),
],
)
flux_summary(loopless_crowding_fluxes)
```
%% Output
Biomass\n BIOMASS_Ecoli_core_w_GAM: 0.5131\nImport\n EX_o2_e: -11.0901\n EX_glc__D_e: -7.4944\n EX_nh4_e: -2.7976\n EX_pi_e: -1.8874\nExport\n EX_ac_e: 5.7251\n EX_co2_e: 11.6832\n EX_h2o_e: 15.4205\n EX_h_e: 16.017\n
%% Cell type:markdown id: tags:
Next find a flux distribution that satisfies kinetic/capacity constraints using the moment
algorithm that is closest (using MOMA) to the loopless crowding solution.
%% Cell type:code id: tags:
``` julia
ksas = Dict(rid => 1000.0 for rid in reactions(model)) # make up specific activities of the enyzmes
protein_mass_fraction = 0.56
moment_moma = minimize_metabolic_adjustment_analysis_dict(
model,
loopless_crowding_fluxes,
OSQP.Optimizer;
modifications = [
silence,
change_optimizer_attribute("polish", true),
change_optimizer_attribute("max-iter", 10_000),
change_constraint("EX_glc__D_e", lb = -1000),
change_constraint("CYTBD"; lb = 0, ub = 0),
add_moment_constraints(ksas, protein_mass_fraction;),
],
)
flux_summary(moment_moma)
```
%% Output
Biomass\n BIOMASS_Ecoli_core_w_GAM: 0.031\nImport\n EX_glc__D_e: -6.5805\n EX_nh4_e: -0.1544\n EX_pi_e: -0.1139\n EX_akg_e: -0.0065\n EX_glu__L_e: -0.0065\n EX_gln__L_e: -0.0039\n EX_lac__D_e: -0.0\n EX_for_e: -0.0\nExport\n EX_pyr_e: 0.0\n EX_fru_e: 0.0\n EX_fum_e: 0.0\n EX_mal__L_e: 0.0\n EX_acald_e: 1.1165\n EX_ac_e: 1.5923\n EX_co2_e: 2.8226\n EX_h2o_e: 3.351\n EX_etoh_e: 4.7745\n EX_succ_e: 5.1153\n EX_h_e: 12.4099\n
%% Cell type:markdown id: tags:
Finally, plot the results to inspect the flux distributions visually
%% Cell type:code id: tags:
``` julia
using CairoMakie, Escher, ColorSchemes
!isfile("e_coli_core_map.json") && download( # download escher map
"http://bigg.ucsd.edu/escher_map_json/e_coli_core.Core%20metabolism",
"e_coli_core_map.json",
)
maxflux = maximum(abs.(values(moment_moma)))
minflux = minimum(abs.(values(moment_moma)))
color_interp(x) = begin # Scale color of reaction edges to fluxes (manually binned)
normed_x = (abs(x) - minflux) / (maxflux - minflux)
if 0 <= normed_x < 0.01
ColorSchemes.RdYlBu_4[4]
elseif 0.01 <= normed_x < 0.25
ColorSchemes.RdYlBu_4[3]
elseif 0.25 <= normed_x < 0.5
ColorSchemes.RdYlBu_4[2]
else
ColorSchemes.RdYlBu_4[1]
end
end
rc = Dict(k => color_interp(v) for (k, v) in moment_moma) # map reaction id to reaction edge color
fig = Figure();
ax = Axis(fig[1, 1]);
escherplot!(ax, "e_coli_core_map.json", reaction_edge_colors = rc)
hidexdecorations!(ax)
hideydecorations!(ax)
fig
```
%% Output
Figure()
%% Cell type:markdown id: tags:
---
*This notebook was generated using [Literate.jl](https://github.com/fredrikekre/Literate.jl).*
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%% Cell type:markdown id: tags:
# Basic usage of `StandardModel`
%% Cell type:markdown id: tags:
In this tutorial we will use `COBREXA`'s `StandardModel` and functions that
specifically operate on it. As usual we will use the toy model of *E. coli*
for demonstration.
%% Cell type:code id: tags:
``` julia
!isfile("e_coli_core.json") &&
download("http://bigg.ucsd.edu/static/models/e_coli_core.json", "e_coli_core.json")
using COBREXA
```
%% Cell type:markdown id: tags:
## Loading a model
%% Cell type:code id: tags:
``` julia
model = load_model(StandardModel, "e_coli_core.json") # we specifically want to load a StandardModel from the model file
```
%% Output
Metabolic model of type StandardModel\n\n⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠆⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠈⢄⠀⠀⠀⠀⠀⠀⠀⠈⠶⠴⡆⠀⠀⠀⠀⠀⠀\n⡀⢐⣀⢀⡀⡒⢒⣐⠀⣂⣂⠀⣂⣂⢂⠀⢀⠀⠀⠀⠀⠀⢀⠄⠀⠀⠀⢂⠀⢂⣀⣐⡒⡀⠆⢙⣀⠀⡀⠀\n⠀⠀⠀⠀⠀⠀⠁⠀⠀⠀⠀⠀⠀⠰⠀⠀⠀⠀⠀⠀⠀⠀⠀⠠⠀⠀⠀⠀⠀⡀⠀⠀⠀⠀⠈⢑⣀⣀⠀⠀\n⠀⠀⠃⠀⠃⠀⠀⠀⠘⠀⡇⠀⠀⠀⠀⠀⢸⠀⠀⠀⠀⠀⠀⠀⠁⠀⠀⠀⠀⠀⡜⠀⡄⣤⢠⠘⠙⢣⡇⠘\n⠀⠐⠀⡀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠄⡀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠐⠀⠀⠀⠀⠀⠐⠁⠉⠀⠀⠀⠀⠀⠘⠄\n⠀⢐⠀⠂⠀⠄⠠⠠⠀⠠⠆⠀⠄⠀⠄⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠁⠀⠀⠠⠀⠠⠀⠀⢀⠀⠀⠠⠀⠀⠁\n⢀⠐⠀⠨⢀⠁⠈⣈⠀⢁⣁⠀⠀⠀⠀⠈⠀⠀⠀⠀⠀⠀⠀⠀⠀⠄⠀⠁⢀⠀⢊⠉⠀⠀⠀⢀⠀⣀⠀⢀\n⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⡈⠀⡀⠆⠀⠆⠀⡀⠀⠀⠀⠀⠀⠀⠀⠈⠀⠀⠆⠀⠀⠀⠀⠀⠀⠀⠀⠀⠆⠀\n⠀⠀⠂⠀⡂⠀⠀⠁⠀⠀⠀⠈⠁⠀⠀⠀⠄⠄⢁⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠈⠀⠀⠀⠀⠀⠀\n⠈⠀⠁⠀⠀⢀⡀⠀⠠⠁⠁⠀⠑⠀⠐⠲⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠂⠀⠂⠀⠀⠀⠀⠀⠀⠊⠀⠀⠀⠈\n⠄⠠⢠⠀⠰⠀⠠⠀⠤⠦⠄⠈⠀⠀⠀⠠⠀⠁⠀⡀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠤⠄⠄⠠⠀⠀⠀⠀⠀\n⠂⠐⠀⠀⠐⡠⢐⠘⢃⠒⠂⡀⠄⠀⠀⠐⠀⠀⠀⢀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠒⠀⢀⢀⠀⠀⣀⠀⢀\n⠈⠀⠁⠀⡀⠀⠀⠀⠈⠁⠅⠀⠁⠀⢀⠈⠄⠔⠀⠀⠀⠀⠀⠀⠀⠀⠐⠀⠀⠀⠀⠀⠀⠀⠀⠈⠀⠀⠀⠈\n⠣⠁⠀⠀⠀⠀⠀⠀⠀⠀⠁⠀⠀⠀⠈⠀⠁⠁⠀⠈⡀⠀⠀⠀⠀⠀⠐⢣⠈⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀\n⠀⡀⠀⠀⠀⠀⠀⠀⠀⠀⡄⠀⠀⠀⠀⠂⠄⠤⠀⠀⠈⠂⠀⠀⠀⠀⠠⠀⠊⠒⣠⠀⠀⠀⠀⠀⠀⠀⠀⠀\nNumber of reactions: 95\nNumber of metabolites: 72\n
Metabolic model of type StandardModel\nsparse([9, 51, 55, 64, 65, 34, 44, 59, 66, 64 … 20, 22, 23, 25, 16, 17, 34, 44, 57, 59], [1, 1, 1, 1, 1, 2, 2, 2, 2, 3 … 93, 93, 94, 94, 95, 95, 95, 95, 95, 95], [1.0, 1.0, -1.0, -1.0, 1.0, -1.0, 1.0, -1.0, 1.0, 1.0 … 1.0, -1.0, 1.0, -1.0, -1.0, 1.0, -1.0, 1.0, 1.0, -1.0], 72, 95)\nNumber of reactions: 95\nNumber of metabolites: 72\n
%% Cell type:markdown id: tags:
When using `load_model(StandardModel, file_location)` the model at
`file_location` is first loaded into its inferred format and is then
converted to a `StandardModel` using the generic accessor interface.
Thus, data loss may occur. Always check your model to ensure that
nothing important has been lost.
%% Cell type:markdown id: tags:
## Basic analysis
%% Cell type:markdown id: tags:
As before, for optimization based analysis we need to load an optimizer. Here we
will use [`Tulip.jl`](https://github.com/ds4dm/Tulip.jl) to solve the linear
programs of this tutorial. Refer to the basic constraint-based analysis
tutorial for more informaiton.
%% Cell type:markdown id: tags:
All the normal analysis functions work on `StandardModel`, due to it also
having the same generic accessor interface as all the other model types.
%% Cell type:code id: tags:
``` julia
using Tulip
fluxes = flux_balance_analysis_dict(
model,
Tulip.Optimizer;
modifications = [
change_objective("BIOMASS_Ecoli_core_w_GAM"),
change_constraint("EX_glc__D_e"; lb = -12, ub = -12),
change_constraint("EX_o2_e"; lb = 0, ub = 0),
],
)
```
%% Output
Dict{String, Float64} with 95 entries:\n "ACALD" => -9.78427\n "PTAr" => 10.0729\n "ALCD2x" => -9.78427\n "PDH" => 1.98381e-9\n "PYK" => 9.94501\n "CO2t" => 0.487021\n "EX_nh4_e" => -1.48633\n "MALt2_2" => -0.0\n "CS" => 0.294088\n "PGM" => -22.8676\n "TKT1" => -0.0487648\n "EX_mal__L_e" => -0.0\n "ACONTa" => 0.294088\n "EX_pi_e" => -1.00274\n "GLNS" => 0.069699\n "ICL" => 5.34932e-11\n "EX_o2_e" => -0.0\n "FBA" => 11.7289\n "EX_gln__L_e" => -0.0\n ⋮ => ⋮
%% Cell type:markdown id: tags:
This is not very exciting yet, since every other model type can also do this.
However, deeper inspection of flux results is possible when using
`StandardModel`.
%% Cell type:markdown id: tags:
## Inspecting the flux solution: `atom_fluxes`
%% Cell type:markdown id: tags:
It is sometimes interesting to keep track of the atoms entering and leaving
the system through boundary reactions. This can be inspected by calling
`atom_fluxes`. That gives you the flux of individual atoms getting
consumed and produced by all reactions, based on `fluxes`. We erase the
reaction that consumes the atoms for creating biomass, to see how much mass
the "rest" of the reaction produces for it:
%% Cell type:code id: tags:
``` julia
fluxes_without_biomass = copy(fluxes);
delete!(fluxes_without_biomass, "BIOMASS_Ecoli_core_w_GAM");
atom_fluxes(model, fluxes_without_biomass)
```
%% Output
Dict{String, Float64} with 6 entries:\n "S" => 0.0\n "C" => 11.5998\n "N" => 1.48633\n "P" => 1.00274\n "H" => 20.7086\n "O" => 12.995
%% Cell type:markdown id: tags:
## Inspecting the flux solution: `metabolite_fluxes`
%% Cell type:markdown id: tags:
Another useful flux result analysis function is `metabolite_fluxes`.
This function gives an overview of reactions consuming and producing each
metabolite.
%% Cell type:code id: tags:
``` julia
consuming, producing = metabolite_fluxes(model, fluxes)
consuming["atp_c"] # reactions consuming `atp_c`
```
%% Output
Dict{String, Float64} with 8 entries:\n "PFK" => -11.7289\n "BIOMASS_Ecoli_core_w_GAM" => -16.3031\n "GLNS" => -0.069699\n "ATPM" => -8.39\n "ADK1" => -1.66663e-10\n "PPCK" => -5.66231e-11\n "PPS" => -1.66662e-10\n "ATPS4r" => -6.80168
%% Cell type:markdown id: tags:
## Internals of `StandardModel`
%% Cell type:markdown id: tags:
Another benefit of `StandardModel` is that it supports a richer internal
infrastructure that can be used to manipulate internal model attributes in a
systematic way. Specifically, the genes, reactions, and metabolites with of a
model each have a type. This is particularly useful when modifying or even
constructing a model from scratch.
%% Cell type:markdown id: tags:
## `Gene`s, `Reaction`s, and `Metabolite`s
%% Cell type:markdown id: tags:
`StandardModel` is composed of ordered dictionaries of `Gene`s, `Metabolite`s
and `Reaction`s. Ordered dictionaries are used because the order of the
reactions and metabolites are important for constructing a stoichiometric
matrix since the rows and columns should correspond to the order of the metabolites
and reactions returned by calling the accessors `metabolites` and `reactions`.
%% Cell type:markdown id: tags:
Each `StandardModel` is composed of the following fields:
%% Cell type:code id: tags:
``` julia
fieldnames(StandardModel) # fields of a StandardModel
```
%% Output
(:id, :reactions, :metabolites, :genes)
%% Cell type:markdown id: tags:
The `:genes` field of a `StandardModel` contains an ordered dictionary of gene ids mapped to `Gene`s.
%% Cell type:code id: tags:
``` julia
model.genes # the keys of this dictionary are the same as genes(model)
```
%% Output
OrderedCollections.OrderedDict{String, Gene} with 137 entries:\n "b1241" => Gene("b1241", Dict("original_bigg_ids"=>["b1241"]), Dict("sbo"=>["…\n "b0351" => Gene("b0351", Dict("original_bigg_ids"=>["b0351"]), Dict("sbo"=>["…\n "s0001" => Gene("s0001", Dict("original_bigg_ids"=>["s0001"]), Dict("sbo"=>["…\n "b1849" => Gene("b1849", Dict("original_bigg_ids"=>["b1849"]), Dict("sbo"=>["…\n "b3115" => Gene("b3115", Dict("original_bigg_ids"=>["b3115"]), Dict("sbo"=>["…\n "b2296" => Gene("b2296", Dict("original_bigg_ids"=>["b2296"]), Dict("sbo"=>["…\n "b1276" => Gene("b1276", Dict("original_bigg_ids"=>["b1276"]), Dict("sbo"=>["…\n "b0118" => Gene("b0118", Dict("original_bigg_ids"=>["b0118"]), Dict("sbo"=>["…\n "b0474" => Gene("b0474", Dict("original_bigg_ids"=>["b0474"]), Dict("sbo"=>["…\n "b0116" => Gene("b0116", Dict("original_bigg_ids"=>["b0116"]), Dict("sbo"=>["…\n "b0727" => Gene("b0727", Dict("original_bigg_ids"=>["b0727"]), Dict("sbo"=>["…\n "b0726" => Gene("b0726", Dict("original_bigg_ids"=>["b0726"]), Dict("sbo"=>["…\n "b2587" => Gene("b2587", Dict("original_bigg_ids"=>["b2587"]), Dict("sbo"=>["…\n "b0356" => Gene("b0356", Dict("original_bigg_ids"=>["b0356"]), Dict("sbo"=>["…\n "b1478" => Gene("b1478", Dict("original_bigg_ids"=>["b1478"]), Dict("sbo"=>["…\n "b3734" => Gene("b3734", Dict("original_bigg_ids"=>["b3734"]), Dict("sbo"=>["…\n "b3733" => Gene("b3733", Dict("original_bigg_ids"=>["b3733"]), Dict("sbo"=>["…\n "b3736" => Gene("b3736", Dict("original_bigg_ids"=>["b3736"]), Dict("sbo"=>["…\n "b3737" => Gene("b3737", Dict("original_bigg_ids"=>["b3737"]), Dict("sbo"=>["…\n ⋮ => ⋮
%% Cell type:markdown id: tags:
The `Gene` type is a struct that can be used to store information about genes
in a `StandardModel`. Each `Gene` is composed of the following fields:
%% Cell type:code id: tags:
``` julia
fieldnames(Gene)
```
%% Output
(:id, :notes, :annotations)
%% Cell type:markdown id: tags:
Use <tab> to quickly explore the fields of a struct. For example,
Gene.<tab> will list all the fields shown above.
%% Cell type:markdown id: tags:
The keys used in the ordered dictionaries in
`model.genes` are the ids returned using the generic accessor `genes`. `Gene`s
have pretty printing, as demonstrated below for a random gene drawn from the
model:
%% Cell type:code id: tags:
``` julia
random_gene_id = genes(model)[rand(1:n_genes(model))]
model.genes[random_gene_id]
```
%% Output
Gene.id: b1849\nGene.notes: \n original_bigg_ids: ["b1849"]\nGene.annotations: \n sbo: ["SBO:0000243"]\n uniprot: ["P33221"]\n ecogene: ["EG11809"]\n ncbigene: ["946368"]\n ncbigi: ["16129802"]\n refseq_locus_tag: ["b1849"]\n refseq_name: ["purT"]\n asap: ["ABE-0006162"]\n refseq_synonym: ["JW1838", "ECK1850"]\n
Gene.id: b3870\nGene.notes: \n original_bigg_ids: ["b3870"]\nGene.annotations: \n sbo: ["SBO:0000243"]\n uniprot: ["P0A9C5"]\n ecogene: ["EG10383"]\n ncbigene: ["948370"]\n ncbigi: ["16131710"]\n refseq_locus_tag: ["b3870"]\n refseq_name: ["glnA"]\n asap: ["ABE-0012640"]\n refseq_synonym: ["ECK3863", "JW3841"]\n
%% Cell type:markdown id: tags:
The same idea holds for both metabolites (stored as `Metabolite`s) and
reactions (stored as `Reaction`s). This is demonstrated below.
%% Cell type:code id: tags:
``` julia
random_metabolite_id = metabolites(model)[rand(1:n_metabolites(model))]
model.metabolites[random_metabolite_id]
```
%% Output
Metabolite.id: q8_c\nMetabolite.formula: C49H74O4\nMetabolite.charge: 0\nMetabolite.compartment: c\nMetabolite.notes: \n original_bigg_ids: ["q8_c"]\nMetabolite.annotations: \n chebi: ["CHEBI:61683"]\n metanetx.chemical: ["MNXM232"]\n inchi_key: ICFIZJQGJAJRSU-SGHXU...\n kegg.compound: ["C17569"]\n sbo: ["SBO:0000247"]\n bigg.metabolite: ["q8"]\n biocyc: ["META:UBIQUINONE-8"]\n lipidmaps: ["LMPR02010005"]\n seed.compound: ["cpd15560"]\n
Metabolite.id: pi_c\nMetabolite.formula: P1H1O4\nMetabolite.charge: -2\nMetabolite.compartment: c\nMetabolite.notes: \n original_bigg_ids: ["pi_c"]\nMetabolite.annotations: \n envipath: 650babc9-9d68-4b73-9...\n kegg.drug: ["D05467"]\n kegg.compound: ["C00009"]\n sbo: ["SBO:0000247"]\n sabiork: ["36"]\n biocyc: META:Pi, ..., META:PHOSPHATE-GROUP\n chebi: CHEBI:26078, ..., CHEBI:7793\n metanetx.chemical: ["MNXM9"]\n inchi_key: NBIIXXVUZAFLBC-UHFFF...\n hmdb: HMDB02105, ..., HMDB05947\n bigg.metabolite: ["pi"]\n seed.compound: ["cpd27787", "cpd00009"]\n reactome.compound: 5228339, ..., 113548\n
%% Cell type:code id: tags:
``` julia
random_reaction_id = reactions(model)[rand(1:n_reactions(model))]
model.reactions[random_reaction_id]
```
%% Output
Reaction.id: PTAr\nReaction.metabolites: 1.0 accoa_c + 1.0 pi_c ↔ 1.0 coa_c + 1.0 actp_c\nReaction.lb: -1000.0\nReaction.ub: 1000.0\nReaction.grr: (b2297) or (b2458)\nReaction.subsystem: Pyruvate Metabolism\nReaction.notes: \n original_bigg_ids: ["PTAr"]\nReaction.annotations: \n bigg.reaction: ["PTAr"]\n sabiork: ["72"]\n metanetx.reaction: ["MNXR103319"]\n rhea: 19521, ..., 19524\n sbo: ["SBO:0000176"]\n seed.reaction: ["rxn00173"]\n kegg.reaction: ["R00230"]\n biocyc: META:PHOSACETYLTRANS...\n ec-code: ["2.3.1.8"]\nReaction.objective_coefficient: 0.0\n
Reaction.id: SUCOAS\nReaction.metabolites: 1.0 succ_c + 1.0 atp_c + 1.0 coa_c ↔ 1.0 adp_c + 1.0 succoa_c + 1.0 pi_c\nReaction.lb: -1000.0\nReaction.ub: 1000.0\nReaction.grr: (b0728 and b0729)\nReaction.subsystem: Citric Acid Cycle\nReaction.notes: \n original_bigg_ids: ["SUCOAS"]\nReaction.annotations: \n bigg.reaction: ["SUCOAS"]\n sabiork: ["260"]\n metanetx.reaction: ["MNXR104635"]\n rhea: 17664, ..., 17661\n sbo: ["SBO:0000176"]\n seed.reaction: ["rxn00285"]\n kegg.reaction: ["R00405"]\n biocyc: ["META:SUCCCOASYN-RXN"]\n reactome.reaction: R-BTA-70997, ..., R-MMU-70997\n ec-code: ["6.2.1.5"]\nReaction.objective_coefficient: 0.0\n
%% Cell type:markdown id: tags:
`StandardModel` can be used to build your own metabolic model or modify an
existing one. One of the main use cases for `StandardModel` is that it can be
used to merge multiple models or parts of multiple models together. Since the
internals are uniform inside each `StandardModel`, attributes of other model
types are squashed into the required format (using the generic accessors).
This ensures that the internals of all `StandardModel`s are the same -
allowing easy systematic evaluation.
%% Cell type:markdown id: tags:
## Checking the internals of `StandardModel`s: `annotation_index`
%% Cell type:markdown id: tags:
Often when models are automatically reconstructed duplicate genes, reactions
or metabolites end up in a model. `COBREXA` exports `annotation_index` to
check for cases where the id of a struct may be different, but the annotations
the same (possibly suggesting a duplication). `annotation_index` builds a
dictionary mapping annotation features to the ids of whatever struct you are
inspecting. This makes it easy to find structs that share certain annotation features.
%% Cell type:code id: tags:
``` julia
rxn_annotations = annotation_index(model.reactions)
```
%% Output
Dict{String, Dict{String, Set{String}}} with 10 entries:\n "ec-code" => Dict("3.6.3.37"=>Set(["ATPM"]), "3.6.3.42"=>Set(["ATPM…\n "sabiork" => Dict("109"=>Set(["PGL"]), "762"=>Set(["GLUN"]), "155"=…\n "metanetx.reaction" => Dict("MNXR104869"=>Set(["TKT2"]), "MNXR99715"=>Set(["E…\n "rhea" => Dict("27626"=>Set(["TKT2"]), "10229"=>Set(["ACONTa"]),…\n "sbo" => Dict("SBO:0000627"=>Set(["EX_for_e", "EX_nh4_e", "EX_p…\n "seed.reaction" => Dict("rxn05297"=>Set(["GLUt2r"]), "rxn09717"=>Set(["PY…\n "kegg.reaction" => Dict("R00114"=>Set(["GLUSy"]), "R00199"=>Set(["PPS"]),…\n "biocyc" => Dict("META:TRANS-RXN-121B"=>Set(["FUMt2_2"]), "META:PE…\n "reactome.reaction" => Dict("R-TGU-71397"=>Set(["PDH"]), "R-XTR-70449"=>Set([…\n "bigg.reaction" => Dict("ACALD"=>Set(["ACALD"]), "PTAr"=>Set(["PTAr"]), "…
%% Cell type:code id: tags:
``` julia
rxn_annotations["ec-code"]
```
%% Output
Dict{String, Set{String}} with 141 entries:\n "3.6.3.37" => Set(["ATPM"])\n "3.6.3.42" => Set(["ATPM"])\n "3.6.3.38" => Set(["ATPM"])\n "3.6.3.19" => Set(["ATPM"])\n "2.3.3.1" => Set(["CS"])\n "1.6.1.2" => Set(["NADTRHD"])\n "3.6.3.35" => Set(["ATPM"])\n "6.2.1.5" => Set(["SUCOAS"])\n "6.3.5.4" => Set(["GLUN"])\n "3.6.3.49" => Set(["ATPM"])\n "3.6.3.51" => Set(["ATPM"])\n "1.2.1.12" => Set(["GAPD"])\n "3.6.3.32" => Set(["ATPM"])\n "2.3.3.3" => Set(["CS"])\n "2.7.4.3" => Set(["ADK1"])\n "6.3.5.5" => Set(["GLUN"])\n "3.5.1.2" => Set(["GLUN"])\n "1.1.1.49" => Set(["G6PDH2r"])\n "5.3.1.9" => Set(["PGI"])\n ⋮ => ⋮
%% Cell type:markdown id: tags:
The `annotation_index` function can also be used on `Reaction`s and
`Gene`s in the same way.
%% Cell type:markdown id: tags:
## Checking the internals of `StandardModel`s: `check_duplicate_reaction`
%% Cell type:markdown id: tags:
Another useful function is `check_duplicate_reaction`, which checks for
reactions that have duplicate (or similar) reaction equations.
%% Cell type:code id: tags:
``` julia
pgm_duplicate = Reaction()
pgm_duplicate.id = "pgm2" # Phosphoglycerate mutase
pgm_duplicate.metabolites = Dict{String,Float64}("3pg_c" => 1, "2pg_c" => -1)
pgm_duplicate
```
%% Output
Reaction.id: pgm2\nReaction.metabolites: 1.0 2pg_c ↔ 1.0 3pg_c\nReaction.lb: -1000.0\nReaction.ub: 1000.0\nReaction.grr: ---\nReaction.subsystem: ---\nReaction.notes: ---\nReaction.annotations: ---\nReaction.objective_coefficient: 0.0\n
%% Cell type:code id: tags:
``` julia
check_duplicate_reaction(pgm_duplicate, model.reactions; only_metabolites = false) # can also just check if only the metabolites are the same but different stoichiometry is used
```
%% Output
"PGM"
%% Cell type:markdown id: tags:
## Checking the internals of `StandardModel`s: `reaction_mass_balanced`
%% Cell type:markdown id: tags:
Finally, `reaction_mass_balanced` can be used to check if a reaction is mass
balanced based on the formulas of the reaction equation.
%% Cell type:code id: tags:
``` julia
rxn_dict = Dict{String,Float64}("3pg_c" => 1, "2pg_c" => -1, "h2o_c" => 1)
reaction_mass_balanced(model, rxn_dict)
```
%% Output
false
%% Cell type:markdown id: tags:
Now to determine which atoms are unbalanced, you can use `reaction_atom_balance`
%% Cell type:code id: tags:
``` julia
reaction_atom_balance(model, rxn_dict)
```
%% Output
Dict{String, Float64} with 4 entries:\n "C" => 0.0\n "P" => 0.0\n "H" => 2.0\n "O" => 1.0
%% Cell type:markdown id: tags:
Note, since `pgm_duplicate` is not in the model, we cannot use the other variants of this
function because they find the reaction equation stored inside the `model`.
%% Cell type:markdown id: tags:
---
*This notebook was generated using [Literate.jl](https://github.com/fredrikekre/Literate.jl).*
dev/notebooks/3_basic_stdmodel_usage/index.html
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......@@ -3,22 +3,7 @@
download(&quot;http://bigg.ucsd.edu/static/models/e_coli_core.json&quot;, &quot;e_coli_core.json&quot;)
using COBREXA</code></pre><h2 id="Loading-a-model"><a class="docs-heading-anchor" href="#Loading-a-model">Loading a model</a><a id="Loading-a-model-1"></a><a class="docs-heading-anchor-permalink" href="#Loading-a-model" title="Permalink"></a></h2><pre><code class="language-julia">model = load_model(StandardModel, &quot;e_coli_core.json&quot;) # we specifically want to load a StandardModel from the model file</code></pre><pre class="documenter-example-output">Metabolic model of type StandardModel
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