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{"documenter":{"julia_version":"1.6.7","generation_timestamp":"2024-07-21T01:26:07","documenter_version":"1.5.0"}}
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{"documenter":{"julia_version":"1.6.7","generation_timestamp":"2024-07-21T01:28:52","documenter_version":"1.5.0"}}

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<!DOCTYPE html>
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<html lang="en"><head><meta charset="UTF-8"/><meta name="viewport" content="width=device-width, initial-scale=1.0"/><title>InChI · MolecularGraph.jl</title><meta name="title" content="InChI · MolecularGraph.jl"/><meta property="og:title" content="InChI · MolecularGraph.jl"/><meta property="twitter:title" content="InChI · MolecularGraph.jl"/><meta name="description" content="Documentation for MolecularGraph.jl."/><meta property="og:description" content="Documentation for MolecularGraph.jl."/><meta property="twitter:description" content="Documentation for MolecularGraph.jl."/><script data-outdated-warner src="../../assets/warner.js"></script><link href="https://cdnjs.cloudflare.com/ajax/libs/lato-font/3.0.0/css/lato-font.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/juliamono/0.050/juliamono.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.4.2/css/fontawesome.min.css" 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data-theme-name="catppuccin-macchiato"/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="../../assets/themes/catppuccin-frappe.css" data-theme-name="catppuccin-frappe"/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="../../assets/themes/catppuccin-latte.css" data-theme-name="catppuccin-latte"/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="../../assets/themes/documenter-dark.css" data-theme-name="documenter-dark" data-theme-primary-dark/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="../../assets/themes/documenter-light.css" data-theme-name="documenter-light" data-theme-primary/><script src="../../assets/themeswap.js"></script></head><body><div id="documenter"><nav class="docs-sidebar"><div class="docs-package-name"><span class="docs-autofit"><a href="../../">MolecularGraph.jl</a></span></div><button class="docs-search-query input is-rounded is-small is-clickable my-2 mx-auto py-1 px-2" id="documenter-search-query">Search docs (Ctrl + /)</button><ul class="docs-menu"><li><a class="tocitem" href="../../">Home</a></li><li><span class="tocitem">MolecularGraph</span><ul><li><a class="tocitem" href="../model/">Molecular graph models</a></li><li><a class="tocitem" href="../io/">I/O</a></li><li><a class="tocitem" href="../draw/">Structure drawing</a></li><li><a class="tocitem" href="../coordinates/">Coordinates</a></li><li><a class="tocitem" href="../properties/">Properties and descriptors</a></li><li><a class="tocitem" href="../structurematch/">Structure match</a></li><li><a class="tocitem" href="../query/">Molecular queries</a></li><li class="is-active"><a class="tocitem" href>InChI</a></li><li><a class="tocitem" href="../graph/">Graph algorithims</a></li><li><a class="tocitem" href="../preprocess/">Preprocessing</a></li><li><a class="tocitem" href="../mass/">Molecular mass/weight</a></li><li><a class="tocitem" href="../stereo/">Stereochemistry</a></li></ul></li><li><span class="tocitem">Implementation notes</span><ul><li><a class="tocitem" href="../../notes/concept/">Concept of molecular graph models</a></li><li><a class="tocitem" href="../../notes/misc/">Miscellaneous</a></li></ul></li></ul><div class="docs-version-selector field has-addons"><div class="control"><span class="docs-label button is-static is-size-7">Version</span></div><div class="docs-selector control is-expanded"><div class="select is-fullwidth is-size-7"><select id="documenter-version-selector"></select></div></div></div></nav><div class="docs-main"><header class="docs-navbar"><a class="docs-sidebar-button docs-navbar-link fa-solid fa-bars is-hidden-desktop" id="documenter-sidebar-button" href="#"></a><nav class="breadcrumb"><ul class="is-hidden-mobile"><li><a class="is-disabled">MolecularGraph</a></li><li class="is-active"><a href>InChI</a></li></ul><ul class="is-hidden-tablet"><li class="is-active"><a href>InChI</a></li></ul></nav><div class="docs-right"><a class="docs-navbar-link" href="https://github.com/mojaie/MolecularGraph.jl" title="View the repository on GitHub"><span class="docs-icon fa-brands"></span><span class="docs-label is-hidden-touch">GitHub</span></a><a class="docs-navbar-link" href="https://github.com/mojaie/MolecularGraph.jl/blob/master/docs/src/moleculargraph/inchi.md" title="Edit source on GitHub"><span class="docs-icon fa-solid"></span></a><a class="docs-settings-button docs-navbar-link fa-solid fa-gear" id="documenter-settings-button" href="#" title="Settings"></a><a class="docs-article-toggle-button fa-solid fa-chevron-up" id="documenter-article-toggle-button" href="javascript:;" title="Collapse all docstrings"></a></div></header><article class="content" id="documenter-page"><h1 id="InChI"><a class="docs-heading-anchor" href="#InChI">InChI</a><a id="InChI-1"></a><a class="docs-heading-anchor-permalink" href="#InChI" title="Permalink"></a></h1><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="MolecularGraph.inchi-Tuple{String}" href="#MolecularGraph.inchi-Tuple{String}"><code>MolecularGraph.inchi</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">inchi(molblock::String; options::String = &quot;&quot;, verbose::Bool = false) -&gt; Union{String,Nothing}
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inchi(mol::MolGraph; options::String = &quot;&quot;, verbose::Bool = false) -&gt; Union{String,Nothing}</code></pre><p>Generate InChI string from molblock string or molecule.</p><p>Options, e.g. &quot;SNon&quot; for &#39;no stereo information&#39; are specified in https://github.com/mojaie/libinchi/blob/master/INCHIBASE/src/inchiapi.h</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/mojaie/MolecularGraph.jl/blob/e04c741295ab71c8ee0463e83c9c3d3fef2bdd34/src/inchi.jl#L113-L120">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="MolecularGraph.inchikey-Tuple{Union{Nothing, String}}" href="#MolecularGraph.inchikey-Tuple{Union{Nothing, String}}"><code>MolecularGraph.inchikey</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">inchikey(inchi::String) -&gt; Union{String,Nothing}
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inchikey(mol::MolGraph) -&gt; Union{String,Nothing}</code></pre><p>Generate InChI key from InChI string or molecule</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/mojaie/MolecularGraph.jl/blob/e04c741295ab71c8ee0463e83c9c3d3fef2bdd34/src/inchi.jl#L143-L148">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="MolecularGraph.inchitomol-Tuple{String}" href="#MolecularGraph.inchitomol-Tuple{String}"><code>MolecularGraph.inchitomol</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">function inchitomol(inchi::String; options = &quot;&quot;, verbose = false)</code></pre><p>Generate molecule from inchi string, <code>options</code> are specified in https://github.com/mojaie/libinchi/blob/master/INCHI<em>BASE/src/inchi</em>api.h</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/mojaie/MolecularGraph.jl/blob/e04c741295ab71c8ee0463e83c9c3d3fef2bdd34/src/inchi.jl#L205-L209">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="MolecularGraph.inchitosdf-Tuple{String}" href="#MolecularGraph.inchitosdf-Tuple{String}"><code>MolecularGraph.inchitosdf</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">inchitosdf(inchi::String; options::String = &quot;&quot;) -&gt; Union{String,Nothing}</code></pre><p>Generate sdf string from inchi string, <code>options</code> are specified in https://github.com/mojaie/libinchi/blob/master/INCHI<em>BASE/src/inchi</em>api.h</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/mojaie/MolecularGraph.jl/blob/e04c741295ab71c8ee0463e83c9c3d3fef2bdd34/src/inchi.jl#L163-L167">source</a></section></article></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../query/">« Molecular queries</a><a class="docs-footer-nextpage" href="../graph/">Graph algorithims »</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 1.5.0 on <span class="colophon-date" title="Sunday 21 July 2024 01:26">Sunday 21 July 2024</span>. Using Julia version 1.6.7.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
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inchi(mol::MolGraph; options::String = &quot;&quot;, verbose::Bool = false) -&gt; Union{String,Nothing}</code></pre><p>Generate InChI string from molblock string or molecule.</p><p>Options, e.g. &quot;SNon&quot; for &#39;no stereo information&#39; are specified in https://github.com/mojaie/libinchi/blob/master/INCHIBASE/src/inchiapi.h</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/mojaie/MolecularGraph.jl/blob/b812357e48a9b589033eabfc7c49a7887b42f7c3/src/inchi.jl#L113-L120">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="MolecularGraph.inchikey-Tuple{Union{Nothing, String}}" href="#MolecularGraph.inchikey-Tuple{Union{Nothing, String}}"><code>MolecularGraph.inchikey</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">inchikey(inchi::String) -&gt; Union{String,Nothing}
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inchikey(mol::MolGraph) -&gt; Union{String,Nothing}</code></pre><p>Generate InChI key from InChI string or molecule</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/mojaie/MolecularGraph.jl/blob/b812357e48a9b589033eabfc7c49a7887b42f7c3/src/inchi.jl#L143-L148">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="MolecularGraph.inchitomol-Tuple{String}" href="#MolecularGraph.inchitomol-Tuple{String}"><code>MolecularGraph.inchitomol</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">function inchitomol(inchi::String; options = &quot;&quot;, verbose = false)</code></pre><p>Generate molecule from inchi string, <code>options</code> are specified in https://github.com/mojaie/libinchi/blob/master/INCHI<em>BASE/src/inchi</em>api.h</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/mojaie/MolecularGraph.jl/blob/b812357e48a9b589033eabfc7c49a7887b42f7c3/src/inchi.jl#L205-L209">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="MolecularGraph.inchitosdf-Tuple{String}" href="#MolecularGraph.inchitosdf-Tuple{String}"><code>MolecularGraph.inchitosdf</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">inchitosdf(inchi::String; options::String = &quot;&quot;) -&gt; Union{String,Nothing}</code></pre><p>Generate sdf string from inchi string, <code>options</code> are specified in https://github.com/mojaie/libinchi/blob/master/INCHI<em>BASE/src/inchi</em>api.h</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/mojaie/MolecularGraph.jl/blob/b812357e48a9b589033eabfc7c49a7887b42f7c3/src/inchi.jl#L163-L167">source</a></section></article></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../query/">« Molecular queries</a><a class="docs-footer-nextpage" href="../graph/">Graph algorithims »</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 1.5.0 on <span class="colophon-date" title="Sunday 21 July 2024 01:28">Sunday 21 July 2024</span>. Using Julia version 1.6.7.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>

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