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openbabel · Dec 18, 2023 · 5f68952 · 5f68952
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diff --git a/.doctrees/api/index.doctree b/.doctrees/api/index.doctree
diff --git a/.doctrees/docs/ReleaseNotes/index.doctree b/.doctrees/docs/ReleaseNotes/index.doctree
diff --git a/.doctrees/environment.pickle b/.doctrees/environment.pickle
diff --git a/CNAME b/CNAME
diff --git a/_sources/api/index.md.txt b/_sources/api/index.md.txt
@@ -1,10 +1,21 @@
 (api)=
 # API
 
+The latest version of the API documentation is [3.0](3.0/) 
+
+Older API docs for historical purposes
+- [2.3](2.3.0/)
+- [2.2](2.2.0/)
+- [2.1](2.1.0/)
+- [2.0](2.0.2/)
 
 ```{toctree}
+:hidden: true
 :maxdepth: 2
 
 3.0/index
+2.3.0/index
+2.2.0/index
+2.1.0/index
 ```
 
diff --git a/_sources/docs/ReleaseNotes/index.rst.txt b/_sources/docs/ReleaseNotes/index.rst.txt
@@ -6,7 +6,7 @@ Release Notes
 .. toctree::
    :maxdepth: 2
 
-   ob301.rst
+   ob310.rst
    ob300.rst
    ob240.rst
    ob231.rst

diff --git a/api/index.html b/api/index.html
@@ -385,6 +385,14 @@
 
   <section class="tex2jax_ignore mathjax_ignore" id="api">
 <span id="id1"></span><h1>API<a class="headerlink" href="#api" title="Link to this heading">#</a></h1>
+<p>The latest version of the API documentation is <a class="reference internal" href="#3.0/"><span class="xref myst">3.0</span></a></p>
+<p>Older API docs for historical purposes</p>
+<ul class="simple">
+<li><p><a class="reference internal" href="#2.3.0/"><span class="xref myst">2.3</span></a></p></li>
+<li><p><a class="reference internal" href="#2.2.0/"><span class="xref myst">2.2</span></a></p></li>
+<li><p><a class="reference internal" href="#2.1.0/"><span class="xref myst">2.1</span></a></p></li>
+<li><p><a class="reference internal" href="#2.0.2/"><span class="xref myst">2.0</span></a></p></li>
+</ul>
 <div class="toctree-wrapper compound">
 </div>
 </section>

diff --git a/docs/ReleaseNotes/index.html b/docs/ReleaseNotes/index.html
@@ -48,7 +48,7 @@
     <link rel="canonical" href="https://openbabel.github.io/docs/ReleaseNotes/index.html" />
     <link rel="index" title="Index" href="../../genindex.html" />
     <link rel="search" title="Search" href="../../search.html" />
-    <link rel="next" title="Open Babel 3.0.0" href="ob300.html" />
+    <link rel="next" title="Open Babel 3.1.0" href="ob310.html" />
     <link rel="prev" title="Charge models" href="../Charges/charges.html" />
   <meta name="viewport" content="width=device-width, initial-scale=1"/>
   <meta name="docsearch:language" content="en"/>
@@ -362,6 +362,7 @@
 <li class="toctree-l1"><a class="reference internal" href="../Descriptors/descriptors.html">Descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../Charges/charges.html">Charge models</a></li>
 <li class="toctree-l1 current active has-children"><a class="current reference internal" href="#">Release Notes</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-1"><i class="fa-solid fa-chevron-down"></i></label><ul>
+<li class="toctree-l2"><a class="reference internal" href="ob310.html">Open Babel 3.1.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob300.html">Open Babel 3.0.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob240.html">Open Babel 2.4.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob231.html">Open Babel 2.3.1</a></li>
@@ -442,6 +443,13 @@
 <span id="id1"></span><h1>Release Notes<a class="headerlink" href="#release-notes" title="Link to this heading">#</a></h1>
 <div class="toctree-wrapper compound">
 <ul>
+<li class="toctree-l1"><a class="reference internal" href="ob310.html">Open Babel 3.1.0</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="ob310.html#new-features-and-improvements">New features and improvements</a></li>
+<li class="toctree-l2"><a class="reference internal" href="ob310.html#development-build-install-improvements">Development/Build/Install improvements</a></li>
+<li class="toctree-l2"><a class="reference internal" href="ob310.html#bug-fixes">Bug fixes</a></li>
+<li class="toctree-l2"><a class="reference internal" href="ob310.html#cast-of-contributors">Cast of contributors</a></li>
+</ul>
+</li>
 <li class="toctree-l1"><a class="reference internal" href="ob300.html">Open Babel 3.0.0</a><ul>
 <li class="toctree-l2"><a class="reference internal" href="ob300.html#notable-changes">Notable changes</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob300.html#new-file-formats">New file formats</a></li>
@@ -552,11 +560,11 @@
       </div>
     </a>
     <a class="right-next"
-       href="ob300.html"
+       href="ob310.html"
        title="next page">
       <div class="prev-next-info">
         <p class="prev-next-subtitle">next</p>
-        <p class="prev-next-title">Open Babel 3.0.0</p>
+        <p class="prev-next-title">Open Babel 3.1.0</p>
       </div>
       <i class="fa-solid fa-angle-right"></i>
     </a>

diff --git a/docs/ReleaseNotes/ob1.100.0.html b/docs/ReleaseNotes/ob1.100.0.html
@@ -362,6 +362,7 @@
 <li class="toctree-l1"><a class="reference internal" href="../Descriptors/descriptors.html">Descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../Charges/charges.html">Charge models</a></li>
 <li class="toctree-l1 current active has-children"><a class="reference internal" href="index.html">Release Notes</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-1"><i class="fa-solid fa-chevron-down"></i></label><ul class="current">
+<li class="toctree-l2"><a class="reference internal" href="ob310.html">Open Babel 3.1.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob300.html">Open Babel 3.0.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob240.html">Open Babel 2.4.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob231.html">Open Babel 2.3.1</a></li>

diff --git a/docs/ReleaseNotes/ob1.100.1.html b/docs/ReleaseNotes/ob1.100.1.html
@@ -362,6 +362,7 @@
 <li class="toctree-l1"><a class="reference internal" href="../Descriptors/descriptors.html">Descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../Charges/charges.html">Charge models</a></li>
 <li class="toctree-l1 current active has-children"><a class="reference internal" href="index.html">Release Notes</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-1"><i class="fa-solid fa-chevron-down"></i></label><ul class="current">
+<li class="toctree-l2"><a class="reference internal" href="ob310.html">Open Babel 3.1.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob300.html">Open Babel 3.0.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob240.html">Open Babel 2.4.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob231.html">Open Babel 2.3.1</a></li>

diff --git a/docs/ReleaseNotes/ob1.100.2.html b/docs/ReleaseNotes/ob1.100.2.html
@@ -362,6 +362,7 @@
 <li class="toctree-l1"><a class="reference internal" href="../Descriptors/descriptors.html">Descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../Charges/charges.html">Charge models</a></li>
 <li class="toctree-l1 current active has-children"><a class="reference internal" href="index.html">Release Notes</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-1"><i class="fa-solid fa-chevron-down"></i></label><ul class="current">
+<li class="toctree-l2"><a class="reference internal" href="ob310.html">Open Babel 3.1.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob300.html">Open Babel 3.0.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob240.html">Open Babel 2.4.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob231.html">Open Babel 2.3.1</a></li>

diff --git a/docs/ReleaseNotes/ob1.99.html b/docs/ReleaseNotes/ob1.99.html
@@ -362,6 +362,7 @@
 <li class="toctree-l1"><a class="reference internal" href="../Descriptors/descriptors.html">Descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../Charges/charges.html">Charge models</a></li>
 <li class="toctree-l1 current active has-children"><a class="reference internal" href="index.html">Release Notes</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-1"><i class="fa-solid fa-chevron-down"></i></label><ul class="current">
+<li class="toctree-l2"><a class="reference internal" href="ob310.html">Open Babel 3.1.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob300.html">Open Babel 3.0.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob240.html">Open Babel 2.4.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob231.html">Open Babel 2.3.1</a></li>

diff --git a/docs/ReleaseNotes/ob200.html b/docs/ReleaseNotes/ob200.html
@@ -362,6 +362,7 @@
 <li class="toctree-l1"><a class="reference internal" href="../Descriptors/descriptors.html">Descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../Charges/charges.html">Charge models</a></li>
 <li class="toctree-l1 current active has-children"><a class="reference internal" href="index.html">Release Notes</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-1"><i class="fa-solid fa-chevron-down"></i></label><ul class="current">
+<li class="toctree-l2"><a class="reference internal" href="ob310.html">Open Babel 3.1.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob300.html">Open Babel 3.0.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob240.html">Open Babel 2.4.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob231.html">Open Babel 2.3.1</a></li>

diff --git a/docs/ReleaseNotes/ob201.html b/docs/ReleaseNotes/ob201.html
@@ -362,6 +362,7 @@
 <li class="toctree-l1"><a class="reference internal" href="../Descriptors/descriptors.html">Descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../Charges/charges.html">Charge models</a></li>
 <li class="toctree-l1 current active has-children"><a class="reference internal" href="index.html">Release Notes</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-1"><i class="fa-solid fa-chevron-down"></i></label><ul class="current">
+<li class="toctree-l2"><a class="reference internal" href="ob310.html">Open Babel 3.1.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob300.html">Open Babel 3.0.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob240.html">Open Babel 2.4.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob231.html">Open Babel 2.3.1</a></li>

diff --git a/docs/ReleaseNotes/ob202.html b/docs/ReleaseNotes/ob202.html
@@ -362,6 +362,7 @@
 <li class="toctree-l1"><a class="reference internal" href="../Descriptors/descriptors.html">Descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../Charges/charges.html">Charge models</a></li>
 <li class="toctree-l1 current active has-children"><a class="reference internal" href="index.html">Release Notes</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-1"><i class="fa-solid fa-chevron-down"></i></label><ul class="current">
+<li class="toctree-l2"><a class="reference internal" href="ob310.html">Open Babel 3.1.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob300.html">Open Babel 3.0.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob240.html">Open Babel 2.4.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob231.html">Open Babel 2.3.1</a></li>

diff --git a/docs/ReleaseNotes/ob210.html b/docs/ReleaseNotes/ob210.html
@@ -362,6 +362,7 @@
 <li class="toctree-l1"><a class="reference internal" href="../Descriptors/descriptors.html">Descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../Charges/charges.html">Charge models</a></li>
 <li class="toctree-l1 current active has-children"><a class="reference internal" href="index.html">Release Notes</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-1"><i class="fa-solid fa-chevron-down"></i></label><ul class="current">
+<li class="toctree-l2"><a class="reference internal" href="ob310.html">Open Babel 3.1.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob300.html">Open Babel 3.0.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob240.html">Open Babel 2.4.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob231.html">Open Babel 2.3.1</a></li>

diff --git a/docs/ReleaseNotes/ob211.html b/docs/ReleaseNotes/ob211.html
@@ -362,6 +362,7 @@
 <li class="toctree-l1"><a class="reference internal" href="../Descriptors/descriptors.html">Descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../Charges/charges.html">Charge models</a></li>
 <li class="toctree-l1 current active has-children"><a class="reference internal" href="index.html">Release Notes</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-1"><i class="fa-solid fa-chevron-down"></i></label><ul class="current">
+<li class="toctree-l2"><a class="reference internal" href="ob310.html">Open Babel 3.1.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob300.html">Open Babel 3.0.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob240.html">Open Babel 2.4.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob231.html">Open Babel 2.3.1</a></li>

diff --git a/docs/ReleaseNotes/ob220.html b/docs/ReleaseNotes/ob220.html
@@ -362,6 +362,7 @@
 <li class="toctree-l1"><a class="reference internal" href="../Descriptors/descriptors.html">Descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../Charges/charges.html">Charge models</a></li>
 <li class="toctree-l1 current active has-children"><a class="reference internal" href="index.html">Release Notes</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-1"><i class="fa-solid fa-chevron-down"></i></label><ul class="current">
+<li class="toctree-l2"><a class="reference internal" href="ob310.html">Open Babel 3.1.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob300.html">Open Babel 3.0.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob240.html">Open Babel 2.4.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob231.html">Open Babel 2.3.1</a></li>

diff --git a/docs/ReleaseNotes/ob221.html b/docs/ReleaseNotes/ob221.html
@@ -362,6 +362,7 @@
 <li class="toctree-l1"><a class="reference internal" href="../Descriptors/descriptors.html">Descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../Charges/charges.html">Charge models</a></li>
 <li class="toctree-l1 current active has-children"><a class="reference internal" href="index.html">Release Notes</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-1"><i class="fa-solid fa-chevron-down"></i></label><ul class="current">
+<li class="toctree-l2"><a class="reference internal" href="ob310.html">Open Babel 3.1.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob300.html">Open Babel 3.0.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob240.html">Open Babel 2.4.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob231.html">Open Babel 2.3.1</a></li>

diff --git a/docs/ReleaseNotes/ob222.html b/docs/ReleaseNotes/ob222.html
@@ -362,6 +362,7 @@
 <li class="toctree-l1"><a class="reference internal" href="../Descriptors/descriptors.html">Descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../Charges/charges.html">Charge models</a></li>
 <li class="toctree-l1 current active has-children"><a class="reference internal" href="index.html">Release Notes</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-1"><i class="fa-solid fa-chevron-down"></i></label><ul class="current">
+<li class="toctree-l2"><a class="reference internal" href="ob310.html">Open Babel 3.1.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob300.html">Open Babel 3.0.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob240.html">Open Babel 2.4.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob231.html">Open Babel 2.3.1</a></li>

diff --git a/docs/ReleaseNotes/ob223.html b/docs/ReleaseNotes/ob223.html
@@ -362,6 +362,7 @@
 <li class="toctree-l1"><a class="reference internal" href="../Descriptors/descriptors.html">Descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../Charges/charges.html">Charge models</a></li>
 <li class="toctree-l1 current active has-children"><a class="reference internal" href="index.html">Release Notes</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-1"><i class="fa-solid fa-chevron-down"></i></label><ul class="current">
+<li class="toctree-l2"><a class="reference internal" href="ob310.html">Open Babel 3.1.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob300.html">Open Babel 3.0.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob240.html">Open Babel 2.4.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob231.html">Open Babel 2.3.1</a></li>

diff --git a/docs/ReleaseNotes/ob230.html b/docs/ReleaseNotes/ob230.html
@@ -362,6 +362,7 @@
 <li class="toctree-l1"><a class="reference internal" href="../Descriptors/descriptors.html">Descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../Charges/charges.html">Charge models</a></li>
 <li class="toctree-l1 current active has-children"><a class="reference internal" href="index.html">Release Notes</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-1"><i class="fa-solid fa-chevron-down"></i></label><ul class="current">
+<li class="toctree-l2"><a class="reference internal" href="ob310.html">Open Babel 3.1.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob300.html">Open Babel 3.0.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob240.html">Open Babel 2.4.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob231.html">Open Babel 2.3.1</a></li>

diff --git a/docs/ReleaseNotes/ob231.html b/docs/ReleaseNotes/ob231.html
@@ -362,6 +362,7 @@
 <li class="toctree-l1"><a class="reference internal" href="../Descriptors/descriptors.html">Descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../Charges/charges.html">Charge models</a></li>
 <li class="toctree-l1 current active has-children"><a class="reference internal" href="index.html">Release Notes</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-1"><i class="fa-solid fa-chevron-down"></i></label><ul class="current">
+<li class="toctree-l2"><a class="reference internal" href="ob310.html">Open Babel 3.1.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob300.html">Open Babel 3.0.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob240.html">Open Babel 2.4.0</a></li>
 <li class="toctree-l2 current active"><a class="current reference internal" href="#">Open Babel 2.3.1</a></li>

diff --git a/docs/ReleaseNotes/ob240.html b/docs/ReleaseNotes/ob240.html
@@ -362,6 +362,7 @@
 <li class="toctree-l1"><a class="reference internal" href="../Descriptors/descriptors.html">Descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../Charges/charges.html">Charge models</a></li>
 <li class="toctree-l1 current active has-children"><a class="reference internal" href="index.html">Release Notes</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-1"><i class="fa-solid fa-chevron-down"></i></label><ul class="current">
+<li class="toctree-l2"><a class="reference internal" href="ob310.html">Open Babel 3.1.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob300.html">Open Babel 3.0.0</a></li>
 <li class="toctree-l2 current active"><a class="current reference internal" href="#">Open Babel 2.4.0</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ob231.html">Open Babel 2.3.1</a></li>