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‎dev/.documenter-siteinfo.json‎

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{"documenter":{"documenter_version":"1.17.0","generation_timestamp":"2026-04-21T06:10:23","julia_version":"1.12.6"}}
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{"documenter":{"documenter_version":"1.17.0","generation_timestamp":"2026-06-09T02:06:48","julia_version":"1.12.6"}}

‎dev/api/index.html‎

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‎dev/custom_groups/index.html‎

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&quot;[CX4H3]&quot;</code></pre><p>While the group name is entirely arbitrary, one must be very careful when defining the SMARTS as this is the information used by GCIdentifier (and MolecularGraph) to identify the groups. To learn more about SMARTS, one can consult:</p><ul><li><a href="https://www.daylight.com/dayhtml/doc/theory/theory.smarts.html">Guide to understanding the SMARTS nomenclature</a></li><li><a href="https://smarts.plus">Tool to visualise SMARTS</a></li></ul><p>Once the user is certain of their SMARTS representation and made the vector of <code>GCPair</code>s, then one can simply feed in this vector (<code>GroupList</code>) into <code>get_groups_from_smiles</code>:</p><pre><code class="language-julia hljs">julia&gt; GroupList = [GCPair(&quot;[CX4H3]&quot;,&quot;CH3&quot;),GCPair(&quot;[CX4H2]&quot;,&quot;CH2&quot;)]
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julia&gt; get_groups_from_smiles(&quot;CCCC&quot;, GroupList)
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(&quot;CCCC&quot;, [&quot;CH3&quot; =&gt; 2, &quot;CH2&quot; =&gt; 2])</code></pre><p>If you&#39;ve defined your own <code>GroupList</code> for an existing (or new) group-contribution method, feel free to open a pull request!</p></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../missing_groups/">« Finding Missing Groups</a><a class="docs-footer-nextpage" href="../api/">API »</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="auto">Automatic (OS)</option><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option><option value="catppuccin-latte">catppuccin-latte</option><option value="catppuccin-frappe">catppuccin-frappe</option><option value="catppuccin-macchiato">catppuccin-macchiato</option><option value="catppuccin-mocha">catppuccin-mocha</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 1.17.0 on <span class="colophon-date" title="Tuesday 21 April 2026 06:10">Tuesday 21 April 2026</span>. Using Julia version 1.12.6.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
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(&quot;CCCC&quot;, [&quot;CH3&quot; =&gt; 2, &quot;CH2&quot; =&gt; 2])</code></pre><p>If you&#39;ve defined your own <code>GroupList</code> for an existing (or new) group-contribution method, feel free to open a pull request!</p></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../missing_groups/">« Finding Missing Groups</a><a class="docs-footer-nextpage" href="../api/">API »</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="auto">Automatic (OS)</option><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option><option value="catppuccin-latte">catppuccin-latte</option><option value="catppuccin-frappe">catppuccin-frappe</option><option value="catppuccin-macchiato">catppuccin-macchiato</option><option value="catppuccin-mocha">catppuccin-mocha</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 1.17.0 on <span class="colophon-date" title="Tuesday 9 June 2026 02:06">Tuesday 9 June 2026</span>. Using Julia version 1.12.6.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>

‎dev/group_search/index.html‎

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julia&gt; model = CompositeModel([&quot;water&quot;,&quot;ibuprofen&quot;]; solid=solid, liquid=liquid)
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julia&gt; sle_solubility(model,1e5,298.15, [1.,0.]; solute=[&quot;ibuprofen&quot;])[2]
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5.547514144547524e-7</code></pre></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../">« Home</a><a class="docs-footer-nextpage" href="../missing_groups/">Finding Missing Groups »</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="auto">Automatic (OS)</option><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option><option value="catppuccin-latte">catppuccin-latte</option><option value="catppuccin-frappe">catppuccin-frappe</option><option value="catppuccin-macchiato">catppuccin-macchiato</option><option value="catppuccin-mocha">catppuccin-mocha</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 1.17.0 on <span class="colophon-date" title="Tuesday 21 April 2026 06:10">Tuesday 21 April 2026</span>. Using Julia version 1.12.6.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
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5.547514144547524e-7</code></pre></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../">« Home</a><a class="docs-footer-nextpage" href="../missing_groups/">Finding Missing Groups »</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="auto">Automatic (OS)</option><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option><option value="catppuccin-latte">catppuccin-latte</option><option value="catppuccin-frappe">catppuccin-frappe</option><option value="catppuccin-macchiato">catppuccin-macchiato</option><option value="catppuccin-mocha">catppuccin-mocha</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 1.17.0 on <span class="colophon-date" title="Tuesday 9 June 2026 02:06">Tuesday 9 June 2026</span>. Using Julia version 1.12.6.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>

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