<?xml version="1.0" encoding="utf-8"?><feed xmlns="http://www.w3.org/2005/Atom" ><generator uri="https://jekyllrb.com/" version="4.3.4">Jekyll</generator><link href="https://chem-bla-ics.linkedchemistry.info/feed/by_tag/git.xml" rel="self" type="application/atom+xml" /><link href="https://chem-bla-ics.linkedchemistry.info/" rel="alternate" type="text/html" /><updated>2026-07-18T13:36:15+00:00</updated><id>https://chem-bla-ics.linkedchemistry.info/feed/by_tag/git.xml</id><title type="html">chem-bla-ics</title><subtitle>Chemblaics (pronounced chem-bla-ics) is the science that uses open science and computers to solve problems in chemistry, biochemistry and related fields.</subtitle><author><name>Egon Willighagen</name></author><entry><title type="html">New paper: “WikiPathways 2024: next generation pathway database”</title><link href="https://chem-bla-ics.linkedchemistry.info/2023/11/11/wikipathways-nar.html" rel="alternate" type="text/html" title="New paper: “WikiPathways 2024: next generation pathway database”" /><published>2023-11-11T00:00:00+00:00</published><updated>2023-11-11T00:00:00+00:00</updated><id>https://chem-bla-ics.linkedchemistry.info/2023/11/11/wikipathways-nar</id><content type="html" xml:base="https://chem-bla-ics.linkedchemistry.info/2023/11/11/wikipathways-nar.html"><![CDATA[<p>This week the next <a href="https://wikipathways.org/">WikiPathways</a> <a href="https://academic.oup.com/nar/search-results?f_TocHeadingTitle=Database+Issue">NAR Database</a>
issue paper was published (doi:<a href="https://doi.org/10.1093/nar/gkad960">10.1093/nar/gkad960</a>). It is the next
paper in a series of papers about the evolution of the Open Science project for
making biological pathways available in a Open and FAIR way. This year, it described
that significant move away from <a href="https://en.wikipedia.org/wiki/MediaWiki">MediaWiki</a>.
It simply was too costly to keep up with the upstream code base (think: more than 200
thousand euro costly). This paper describes a transition to a modular system with
<a href="https://en.wikipedia.org/wiki/Jekyll_(software)">Jekyll</a> and Markdown as
new platform technologies. The full details are available as open notebook science:
everything is basically a git repository.</p>

<p>The is the workflow of what the new platform does when a new pathway (version) gets
added to WikiPathways:</p>

<p><img src="/assets/images/wp-gpml-change-workflow.png" alt="Workflow that is triggered by an added or changed GPML file, eventually triggering an update of the website." /></p>

<p>The upgrade of the whole stack is, however, in full swing. Not everything has
migrated yet and the RDF generation is not for example.</p>]]></content><author><name>Egon Willighagen</name></author><category term="wikipathways" /><category term="doi:10.1093/NAR/GKAD960" /><category term="git" /><summary type="html"><![CDATA[This week the next WikiPathways NAR Database issue paper was published (doi:10.1093/nar/gkad960). It is the next paper in a series of papers about the evolution of the Open Science project for making biological pathways available in a Open and FAIR way. This year, it described that significant move away from MediaWiki. It simply was too costly to keep up with the upstream code base (think: more than 200 thousand euro costly). This paper describes a transition to a modular system with Jekyll and Markdown as new platform technologies. The full details are available as open notebook science: everything is basically a git repository.]]></summary><media:thumbnail xmlns:media="http://search.yahoo.com/mrss/" url="https://chem-bla-ics.linkedchemistry.info/assets/images/wp-gpml-change-workflow.png" /><media:content medium="image" url="https://chem-bla-ics.linkedchemistry.info/assets/images/wp-gpml-change-workflow.png" xmlns:media="http://search.yahoo.com/mrss/" /></entry><entry><title type="html">Bioclipse git experiences #2: Create patches for individual plugins/features</title><link href="https://chem-bla-ics.linkedchemistry.info/2020/07/03/bioclipse-git-experiences-2-create.html" rel="alternate" type="text/html" title="Bioclipse git experiences #2: Create patches for individual plugins/features" /><published>2020-07-03T00:00:00+00:00</published><updated>2020-07-03T00:00:00+00:00</updated><id>https://chem-bla-ics.linkedchemistry.info/2020/07/03/bioclipse-git-experiences-2-create</id><content type="html" xml:base="https://chem-bla-ics.linkedchemistry.info/2020/07/03/bioclipse-git-experiences-2-create.html"><![CDATA[<p>This is a series of two posts repeating some content I <a href="https://web.archive.org/web/20180821111520/http://wiki.bioclipse.net/index.php?title=Git_Development">wrote up back in the Bioclipse days</a>
(see also <a href="https://scholia.toolforge.org/topic/Q1769726">this Scholia page</a>). They both deal with something
we were facing: restructuring of version control repositories, while actually keeping the history. For
example, you may want to copy or move code from one repository to another. A second use case can be a file
that must be removed (there are valid reasons for that). Because these posts are based on Bioclipse work,
there will be some specific terminology, but the approach I regularly apply in other situations.</p>

<p>This second post talks about how to migrate code from one repository to another.</p>

<h2 id="create-patches-for-individual-pluginsfeatures">Create patches for individual plugins/features</h2>

<p>While the above works pretty well, a good alternative in situations where you only need to get a
repository-with-history for a few plugins, is to use patch sets.</p>

<p>First, initialize a new git repository, e.g. bioclipse.rdf:</p>

<div class="language-shell highlighter-rouge"><div class="highlight"><pre class="highlight"><code><span class="nb">mkdir </span>bioclipse.rdf
<span class="nb">cd </span>bioclipse.rdf
git init
nano README
git commit <span class="nt">-m</span> <span class="s2">"Added README with some basic info about the new repository"</span> README
</code></pre></div></div>

<p>Then, for each plugin discover you need what the commit was where the plugins was first commited, using the git-svn repository created earlier:</p>

<div class="language-shell highlighter-rouge"><div class="highlight"><pre class="highlight"><code><span class="nb">cd </span>your.gitsvn.checkout
git log <span class="nt">--pretty</span><span class="o">=</span>oneline externals/com.hp.hpl.jena/ | <span class="nb">tail</span> <span class="nt">-1</span>
</code></pre></div></div>

<p>Then create patches for the last tree before that last patch by appending <code class="language-plaintext highlighter-rouge">^1</code> to the commit hash. For example, the first patch of the Jena libraries was 06d0eb0542377f958d06892860ea3363e3316389, so I type:</p>

<div class="language-shell highlighter-rouge"><div class="highlight"><pre class="highlight"><code><span class="nb">rm </span>00<span class="k">*</span>.patch
git format-patch 06d0eb0542377f958d06892860ea3363e3316389^1 <span class="nt">--</span> externals/com.hp.hpl.jena
</code></pre></div></div>

<p>(tune the filter when removing old patches if there are more than 99!)</p>

<p>The previous two steps can be combined into a Perl script:</p>

<div class="language-perl highlighter-rouge"><div class="highlight"><pre class="highlight"><code><span class="c1">#!/usr/bin/perl</span>
<span class="k">use</span> <span class="nv">diagnostics</span><span class="p">;</span>
<span class="k">use</span> <span class="nv">strict</span><span class="p">;</span>

<span class="k">my</span> <span class="nv">$plugin</span> <span class="o">=</span> <span class="nv">$ARGV</span><span class="p">[</span><span class="mi">0</span><span class="p">];</span>

<span class="k">if</span> <span class="p">(</span><span class="o">!</span><span class="nv">$plugin</span><span class="p">)</span> <span class="p">{</span>
  <span class="k">print</span> <span class="p">"</span><span class="s2">Syntax: gfp &lt;plugin|feature&gt;</span><span class="se">\n</span><span class="p">";</span>
  <span class="nb">exit</span><span class="p">(</span><span class="mi">0</span><span class="p">);</span>
<span class="p">}</span>

<span class="nb">die</span> <span class="p">"</span><span class="s2">Cannot find plugin or feature </span><span class="si">$plugin</span><span class="s2"> !</span><span class="p">"</span> <span class="k">if</span> <span class="p">(</span><span class="o">!</span><span class="p">(</span><span class="o">-</span><span class="nv">e</span> <span class="nv">$plugin</span><span class="p">));</span>

<span class="p">`</span><span class="sb">rm -f *.patch</span><span class="p">`;</span>
<span class="k">my</span> <span class="nv">$hash</span> <span class="o">=</span> <span class="p">`</span><span class="sb">git log --follow --pretty=oneline </span><span class="si">$plugin</span><span class="sb"> | tail -1 | cut -d' ' -f1</span><span class="p">`;</span>
<span class="nv">$hash</span> <span class="o">=~</span> <span class="sr">s/\n|\r//g</span><span class="p">;</span>

<span class="k">print</span> <span class="p">"</span><span class="s2">Plugin: </span><span class="si">$plugin</span><span class="s2"> </span><span class="se">\n</span><span class="p">";</span>
<span class="k">print</span> <span class="p">"</span><span class="s2">Hash: </span><span class="si">$hash</span><span class="s2"> </span><span class="se">\n</span><span class="p">";</span>
<span class="p">`</span><span class="sb">git format-patch </span><span class="si">$hash</span><span class="sb">^1 -- </span><span class="si">$plugin</span><span class="p">`;</span>
</code></pre></div></div>

<p>Move these patches into your new repository:</p>

<div class="language-shell highlighter-rouge"><div class="highlight"><pre class="highlight"><code><span class="nb">mv </span>00<span class="k">*</span>.patch ../bioclipse.rdf
</code></pre></div></div>

<p>(tune the filter when moving the patches if there are more than 99! Also customize the target folder name to match your situation)</p>

<p>Apply the new patches in your new git repository:</p>

<div class="language-shell highlighter-rouge"><div class="highlight"><pre class="highlight"><code><span class="nb">cd</span> ../bioclipse.rdf
git am 00<span class="k">*</span>.patch
</code></pre></div></div>

<p>(You’re on your own if that fails… and you may have to default to the other alternative then)</p>

<p>Repeat those two steps for all plugins you want in your new repository</p>]]></content><author><name>Egon Willighagen</name></author><category term="bioclipse" /><category term="git" /><summary type="html"><![CDATA[This is a series of two posts repeating some content I wrote up back in the Bioclipse days (see also this Scholia page). They both deal with something we were facing: restructuring of version control repositories, while actually keeping the history. For example, you may want to copy or move code from one repository to another. A second use case can be a file that must be removed (there are valid reasons for that). Because these posts are based on Bioclipse work, there will be some specific terminology, but the approach I regularly apply in other situations.]]></summary></entry><entry><title type="html">Bioclipse git experiences #1: Strip away unwanted plugins</title><link href="https://chem-bla-ics.linkedchemistry.info/2020/07/02/bioclipse-git-experiences-1-strip-away.html" rel="alternate" type="text/html" title="Bioclipse git experiences #1: Strip away unwanted plugins" /><published>2020-07-02T00:00:00+00:00</published><updated>2020-07-02T00:00:00+00:00</updated><id>https://chem-bla-ics.linkedchemistry.info/2020/07/02/bioclipse-git-experiences-1-strip-away</id><content type="html" xml:base="https://chem-bla-ics.linkedchemistry.info/2020/07/02/bioclipse-git-experiences-1-strip-away.html"><![CDATA[<p>This is a series of two posts repeating some content I <a href="https://web.archive.org/web/20180821111520/http://wiki.bioclipse.net/index.php?title=Git_Development">wrote up back in the Bioclipse days</a>
(see also <a href="https://scholia.toolforge.org/topic/Q1769726">this Scholia page</a>). They both deal with something
we were facing: restructuring of version control repositories, while actually keeping the history. For
example, you may want to copy or move code from one repository to another. A second use case can be a file
that must be removed (there are valid reasons for that). Because these posts are based on Bioclipse work,
there will be some specific terminology, but the approach I regularly apply in other situations.</p>

<p>For this first post, think of a <em>plugin</em> as a subfolder, tho it even applies to files.</p>

<h2 id="strip-away-unwanted-plugins">Strip away unwanted plugins</h2>

<p>In this case, you remove everything you do not want in your new git repository. Do:</p>

<div class="language-shell highlighter-rouge"><div class="highlight"><pre class="highlight"><code>git clone <span class="nt">--bare</span> <span class="nt">--no-hardlinks</span> old.local.clone/ new.local.clone/
</code></pre></div></div>

<p>Then use:</p>

<div class="language-shell highlighter-rouge"><div class="highlight"><pre class="highlight"><code>git filter-branch <span class="nt">--index-filter</span> <span class="s1">'git rm -r -q --cached --ignore-unmatch plugins/net.bioclipse.actionHistory plugins/net.bioclipse.analysis'</span> HEAD
</code></pre></div></div>

<p>It often happens that you need to run the above command several times, in cases when there are many subdirectories to be removed.
When you removed all the bits you need removed, you can clean up the repository and reduce the size considerably with:</p>

<div class="language-shell highlighter-rouge"><div class="highlight"><pre class="highlight"><code> git repack <span class="nt">-ad</span><span class="p">;</span> git prune
</code></pre></div></div>]]></content><author><name>Egon Willighagen</name></author><category term="bioclipse" /><category term="git" /><summary type="html"><![CDATA[This is a series of two posts repeating some content I wrote up back in the Bioclipse days (see also this Scholia page). They both deal with something we were facing: restructuring of version control repositories, while actually keeping the history. For example, you may want to copy or move code from one repository to another. A second use case can be a file that must be removed (there are valid reasons for that). Because these posts are based on Bioclipse work, there will be some specific terminology, but the approach I regularly apply in other situations.]]></summary></entry><entry><title type="html">CDK-JChemPaint #5: the Groovy-JChemPaint repository</title><link href="https://chem-bla-ics.linkedchemistry.info/2010/04/18/cdk-jchempaint-5-groovy-jchempaint.html" rel="alternate" type="text/html" title="CDK-JChemPaint #5: the Groovy-JChemPaint repository" /><published>2010-04-18T00:20:00+00:00</published><updated>2010-04-18T00:20:00+00:00</updated><id>https://chem-bla-ics.linkedchemistry.info/2010/04/18/cdk-jchempaint-5-groovy-jchempaint</id><content type="html" xml:base="https://chem-bla-ics.linkedchemistry.info/2010/04/18/cdk-jchempaint-5-groovy-jchempaint.html"><![CDATA[<p>Oh, I forget to mention just earlier that I have set up a small <a href="http://github.com/egonw/groovy-jcp">git repository with the full Groovy demo scripts</a>.
Additionally, requests on further tutorials and/or bug reports can be filed in the
<a href="http://github.com/egonw/groovy-jcp/issues">matching Issues tracker</a>.</p>

<p><img src="/assets/images/groovyJCPrepos.png" alt="" /></p>]]></content><author><name>Egon Willighagen</name></author><category term="cdk" /><category term="jchempaint" /><category term="groovy" /><category term="git" /><summary type="html"><![CDATA[Oh, I forget to mention just earlier that I have set up a small git repository with the full Groovy demo scripts. Additionally, requests on further tutorials and/or bug reports can be filed in the matching Issues tracker.]]></summary><media:thumbnail xmlns:media="http://search.yahoo.com/mrss/" url="https://chem-bla-ics.linkedchemistry.info/assets/images/groovyJCPrepos.png" /><media:content medium="image" url="https://chem-bla-ics.linkedchemistry.info/assets/images/groovyJCPrepos.png" xmlns:media="http://search.yahoo.com/mrss/" /></entry><entry><title type="html">CDK 1.3.1: the changes</title><link href="https://chem-bla-ics.linkedchemistry.info/2009/12/02/cdk-131-changes.html" rel="alternate" type="text/html" title="CDK 1.3.1: the changes" /><published>2009-12-02T00:00:00+00:00</published><updated>2009-12-02T00:00:00+00:00</updated><id>https://chem-bla-ics.linkedchemistry.info/2009/12/02/cdk-131-changes</id><content type="html" xml:base="https://chem-bla-ics.linkedchemistry.info/2009/12/02/cdk-131-changes.html"><![CDATA[<p>Two weeks ago, I released <a href="http://chem-bla-ics.blogspot.com/2009/11/cdk-124-changes.html">CDK 1.2.4</a>. <a href="https://sourceforge.net/users/anaytamhankar/">Anay</a>
reported fails with generating the JavaDoc from the packages, which I think I both fixed now; the uploaded 1.2.4.1 packages on SourceForge include these
fixes.</p>

<p>The 1.2.4 release was soon followed by 1.3.1. Unfortunately, uploading the packages to to SourceForge over 3G with
<a href="http://www.google.com/chrome">Chrome</a> did not work well, so only finished that today. CDK 1.3.1 is the second release
in the development branch, and brings in new functionality but also API changes. Here are the changes since the 1.3.0 release:</p>

<ul>
<li>Bumped version for 1.3.1 release <a href="https://github.com/cdk/cdk/commit/c34109572d">c34109572d</a></li>
<li>Added some extra lines, hopefully fixing the conflicts all the time <a href="https://github.com/cdk/cdk/commit/6dab943dd2">6dab943dd2</a></li>
<li>Merged changes from the CDK 1.2.4 release <a href="https://github.com/cdk/cdk/commit/c31c297a59">c31c297a59</a></li>
<li>Fixed param name <a href="https://github.com/cdk/cdk/commit/743bad345e">743bad345e</a></li>
<li>Updated the makefp3d target to work with the current build system <a href="https://github.com/cdk/cdk/commit/bbb78ee581">bbb78ee581</a></li>
<li>Set up a branch for the 1.2.4 release <a href="https://github.com/cdk/cdk/commit/4801d79b8c">4801d79b8c</a></li>
<li>Fixes bug 2898399. Updates to the SMARTS parser to handle proper matching for explicit hydrogens (including H, 1H, 2H and 3H). SMARTSQueryVisitor updated to take into account different isotopes of H.  Also updated unit tests to take into account proper H matching. Added a unit test to further check H matching. <a href="https://github.com/cdk/cdk/commit/b67d76ac96">b67d76ac96</a></li>
<li>Added tests to match hydrogens <a href="https://github.com/cdk/cdk/commit/45a7f54c3d">45a7f54c3d</a></li>
<li>Fixed junior issue 1816529: Missing Java5 generics for atomContainers() Iterator <a href="https://github.com/cdk/cdk/commit/484619e35d">484619e35d</a></li>
<li>Reworked the tests for bug 2898032. Updated Javadocs for smiles generator <a href="https://github.com/cdk/cdk/commit/7f68b07aa8">7f68b07aa8</a></li>
<li>Added unit test to confirm and check for bug 2898032 <a href="https://github.com/cdk/cdk/commit/924b56395e">924b56395e</a></li>
<li>Fixed junior issue 1802586: Misuse of assertTrue for tested strings <a href="https://github.com/cdk/cdk/commit/12bec4f992">12bec4f992</a></li>
<li>Made the AtomContainerPermutors IAtomContainer implementation independent <a href="https://github.com/cdk/cdk/commit/4748098973">4748098973</a></li>
<li>Merge branch 'cdk-1.2.x' <a href="https://github.com/cdk/cdk/commit/8a95d93506">8a95d93506</a></li>
<li>Updated UIT to handle single atom queries and added a unit test for bug 2888845. Also updated Javadocs to specifically note behavior of single atom queries <a href="https://github.com/cdk/cdk/commit/dfb28054f2">dfb28054f2</a></li>
<li>Fixed the dist-large target: removed to no longer existing .libdepends after the log4j module patch <a href="https://github.com/cdk/cdk/commit/9dc13e3c33">9dc13e3c33</a></li>
<li>Implemented instantiating custom loggers; example in the unit test class <a href="https://github.com/cdk/cdk/commit/2771eb94db">2771eb94db</a></li>
<li>Added the use of the SystemOutLoggingTool as back up <a href="https://github.com/cdk/cdk/commit/acf59538e9">acf59538e9</a></li>
<li>Added a ILoggerTool implementation for STDOUT <a href="https://github.com/cdk/cdk/commit/921447a690">921447a690</a></li>
<li>Dig up and updated the copyright history <a href="https://github.com/cdk/cdk/commit/a3cc8764b6">a3cc8764b6</a></li>
<li>Factored out initialization of the tool, to allow reusing the code for other logger class names <a href="https://github.com/cdk/cdk/commit/2af5f247fb">2af5f247fb</a></li>
<li>Moved the log4j.jar depending LoggingTool into a separate module <a href="https://github.com/cdk/cdk/commit/112f64d6a0">112f64d6a0</a></li>
<li>Introduces the ILoggingTool interface and a factory so that CDK code no longer needs to depend on LoggingTool which depends on Apache's Log4j library. <a href="https://github.com/cdk/cdk/commit/c6c8d38a93">c6c8d38a93</a></li>
<li>Added generation of java source jars <a href="https://github.com/cdk/cdk/commit/e33fba2af0">e33fba2af0</a></li>
<li>Merge branch 'cdk-1.2.x' <a href="https://github.com/cdk/cdk/commit/b66f8c7182">b66f8c7182</a></li>
<li>Fixed matchers to allow XML without new lines (closes #2832835) <a href="https://github.com/cdk/cdk/commit/f9a0552430">f9a0552430</a></li>
<li>Added unit tests for detection of PubChem XML files. <a href="https://github.com/cdk/cdk/commit/571f434a94">571f434a94</a></li>
<li>Fixed matchers to allow XML without new lines (closes #2832835) <a href="https://github.com/cdk/cdk/commit/a1f25d8629">a1f25d8629</a></li>
<li>Added unit tests for detection of PubChem XML files. <a href="https://github.com/cdk/cdk/commit/1cec794dec">1cec794dec</a></li>
<li>Merge branch 'stereo' <a href="https://github.com/cdk/cdk/commit/ffe9576b02">ffe9576b02</a></li>
<li>Added reading of E/Z stereochemistry from double bonds in MDL V2000 molfiles. <a href="https://github.com/cdk/cdk/commit/cb824f1896">cb824f1896</a></li>
<li>A minor fix to clean up a PDMD warning <a href="https://github.com/cdk/cdk/commit/024499e7c2">024499e7c2</a></li>
<li>Overwrite unit tests, because there are no change events passed around at all for the NoNotification interface implementations <a href="https://github.com/cdk/cdk/commit/36f295bf8a">36f295bf8a</a></li>
<li>Added missing unit tests for IChemModel event propagation for the ICrystal field <a href="https://github.com/cdk/cdk/commit/2993e0c5a0">2993e0c5a0</a></li>
<li>Fixed propagation of change events to IChemModel when modifications are made in child IChemObjects <a href="https://github.com/cdk/cdk/commit/0c8a88fec8">0c8a88fec8</a></li>
<li>Fixed unit tests: the IChemModel.setFoo(null) should actually give a change event on the listener of the IChemModel, and not after unregistering of the Foo object. <a href="https://github.com/cdk/cdk/commit/b8331764c2">b8331764c2</a></li>
<li>Synchronized with the Blue Obelisk version <a href="https://github.com/cdk/cdk/commit/a91062b454">a91062b454</a></li>
<li>Added unit test to the function of the new IO setting to force 2D coordinate output. <a href="https://github.com/cdk/cdk/commit/4e2b2bf31e">4e2b2bf31e</a></li>
<li>Added writer IO option to force writing of 2D coordinates if 3D coordinates are present too, which now are preferably outputted. <a href="https://github.com/cdk/cdk/commit/0e6aa2cf14">0e6aa2cf14</a></li>
<li>Added unit test to verify that if 2D and 3D coordinates are available, the 3D coordinates are outputted. <a href="https://github.com/cdk/cdk/commit/56852f8bd5">56852f8bd5</a></li>
<li>Changed IBond.get/setStereo() to use a IBond.Stereo enumeration instead of an int (fixes #2855850): <a href="https://github.com/cdk/cdk/commit/46893ed070">46893ed070</a></li>
<li>Merge branch 'cdk-1.2.x' <a href="https://github.com/cdk/cdk/commit/f0c16b0c76">f0c16b0c76</a></li>
<li>Fixed Taglets: only return HTML if the Tag is really given; the toString() method is given for all cases, not just when the tag is found <a href="https://github.com/cdk/cdk/commit/1107fb2fba">1107fb2fba</a></li>
<li>Added the Mannhold LogP descriptor <a href="https://github.com/cdk/cdk/commit/1e6b6cdfb4">1e6b6cdfb4</a></li>
<li>Added the Mannhold LogP descriptor to the ontology <a href="https://github.com/cdk/cdk/commit/a7adc9fe5c">a7adc9fe5c</a></li>
<li>Fixeda bug which was causing various parts of the DescriptorEngine to fail - it was trying to instantiate a non-descriptor class which happens to reside in the descriptor package directory. This fix is a bit kludgy - ideally only descriptors should be in that directory <a href="https://github.com/cdk/cdk/commit/0242d9ad67">0242d9ad67</a></li>
<li>Fixes ClassCastException when not IMolecule <a href="https://github.com/cdk/cdk/commit/6f3e848f9d">6f3e848f9d</a></li>
<li>Upgraded to PMD 2.4.5 with many bug fixes, giving more accurate error reports <a href="https://github.com/cdk/cdk/commit/f29a66b63a">f29a66b63a</a></li>
<li>Added missing dependency on cdk-diff, being used in one of the unit tests <a href="https://github.com/cdk/cdk/commit/0e287dd450">0e287dd450</a></li>
<li>Fixed methods names to match those in the test class <a href="https://github.com/cdk/cdk/commit/789a314a8e">789a314a8e</a></li>
<li>Fixed test method name to match the expected patters, fixing a coverage test fail <a href="https://github.com/cdk/cdk/commit/ac136190d0">ac136190d0</a></li>
<li>Removed duplicate code: MolecularFormulaTest now extends AbstractMolecularFormulaTest <a href="https://github.com/cdk/cdk/commit/b8651c75c8">b8651c75c8</a></li>
<li>Fixed test method annotation to point to the right method <a href="https://github.com/cdk/cdk/commit/bb7d341577">bb7d341577</a></li>
<li>Added missing @TestMethod annotation <a href="https://github.com/cdk/cdk/commit/f6f759b227">f6f759b227</a></li>
<li>Added modules that were missing from the PMD testing <a href="https://github.com/cdk/cdk/commit/073e5ec96b">073e5ec96b</a></li>
<li>Added modules that were missing from the doccheck testing <a href="https://github.com/cdk/cdk/commit/10dc19c09b">10dc19c09b</a></li>
<li>Added reference to IUPAC documentation about stereochemistry visualization. <a href="https://github.com/cdk/cdk/commit/56adf239b0">56adf239b0</a></li>
<li>Merge branch 'cdk-1.2.x' <a href="https://github.com/cdk/cdk/commit/03e8496d5c">03e8496d5c</a></li>
<li>Patch for bug 2843445. Aims to fix generation of NaN coordinates by SDG <a href="https://github.com/cdk/cdk/commit/d1397fe99d">d1397fe99d</a></li>
<li>Added missing dependency introduced by the use of AbstractFingerprinterTest in test-standard. <a href="https://github.com/cdk/cdk/commit/b26eb933e6">b26eb933e6</a></li>
<li>Updated the unit test classes for all IFingerprinter implementations to use the new AbstractFingerprinter class; a few unit tests actually fail <a href="https://github.com/cdk/cdk/commit/1989fa5c7b">1989fa5c7b</a></li>
<li>Extracted an AbstractFingerprinterTest with unit tests that should really apply to all IFingerprinter implementations <a href="https://github.com/cdk/cdk/commit/8bc42dcfc4">8bc42dcfc4</a></li>
<li>Clean up of layout. <a href="https://github.com/cdk/cdk/commit/5f7cb532ee">5f7cb532ee</a></li>
<li>Fix the unit test to not give a 'input must support mark' exception on some platforms, by wrapping the InputStream in a BufferedInputStream. <a href="https://github.com/cdk/cdk/commit/6f6f41ede3">6f6f41ede3</a></li>
<li>Added missing dependencies <a href="https://github.com/cdk/cdk/commit/8759481c19">8759481c19</a></li>
<li>Added ioformats to modules to test <a href="https://github.com/cdk/cdk/commit/56289e2dbc">56289e2dbc</a></li>
<li>Use StringBuilder to aggregate the field data, which gives an huge performance boost for SD file where multiline field data is found. <a href="https://github.com/cdk/cdk/commit/df35f02d32">df35f02d32</a></li>
<li>Use StringBuilder to aggregate the field data, which gives an huge performance boost for SD file where very much field data, like the ChEBI_complete.sdf <a href="https://github.com/cdk/cdk/commit/eac8266fe9">eac8266fe9</a></li>
<li>Factored out steps in reading the SD file data block <a href="https://github.com/cdk/cdk/commit/678e7ca206">678e7ca206</a></li>
<li>Bumped version, to make it clear this is not the 1.2.3 release <a href="https://github.com/cdk/cdk/commit/8c8166a1a2">8c8166a1a2</a></li>
<li>Bumped version, to make it clear this is not the 1.3.0 release <a href="https://github.com/cdk/cdk/commit/eeda652998">eeda652998</a></li>
<li>Fixed registering on the cdk.threadnonsage tag (closes #2796362) <a href="https://github.com/cdk/cdk/commit/d451576275">d451576275</a></li>
<li>Removed obsolete pattern from old svnrev tag <a href="https://github.com/cdk/cdk/commit/c8f5a727a3">c8f5a727a3</a></li>
<li>Fixed JavaDoc to remove traces of the old svnrev Tag <a href="https://github.com/cdk/cdk/commit/1a70488b81">1a70488b81</a></li>
<li>Synchronized exception message with implementation (fixes #2844333) <a href="https://github.com/cdk/cdk/commit/c70b79cbec">c70b79cbec</a></li>
<li>Made class private again, per authors request <a href="https://github.com/cdk/cdk/commit/fa7ba022ee">fa7ba022ee</a></li>
<li>Any class will do, not just public, final and abstract <a href="https://github.com/cdk/cdk/commit/dc9e8c5f59">dc9e8c5f59</a></li>
<li>Two further compile fixes after the merge with CDK 1.2.x <a href="https://github.com/cdk/cdk/commit/3458dee67e">3458dee67e</a></li>
<li>Made the class public, to fix a compile problem introduced by the merge with CDK 1.2.x <a href="https://github.com/cdk/cdk/commit/d8170d2f0e">d8170d2f0e</a></li>
<li>Added ant task to calculate JavaNCSS code statistics <a href="https://github.com/cdk/cdk/commit/a8b313eace">a8b313eace</a></li>
<li>Added JavaNCSS 32.53 (LGPL 3.0) <a href="https://github.com/cdk/cdk/commit/6753a8ceea">6753a8ceea</a></li>
<li>Merged from cdk-1.2.x. Also fixed some conflicts. Not sure why/who changed PharmacophoreMatcherTest to use QueryAtomContainer rather than PharmacophoreQuery <a href="https://github.com/cdk/cdk/commit/0d5689f97a">0d5689f97a</a></li>
<li>The Pauling Electronegativity is copied in configure as well. I can't see why not copy everything we have. <a href="https://github.com/cdk/cdk/commit/3fd2b171e8">3fd2b171e8</a></li>
<li>Revert "added a test for bug 2831420": <a href="https://github.com/cdk/cdk/commit/2c2add68bb">2c2add68bb</a></li>
<li>Patch for bug 2843445. Aims to fix generation of NaN coordinates by SDG <a href="https://github.com/cdk/cdk/commit/963b0a7980">963b0a7980</a></li>
<li>added a test for bug 2831420 <a href="https://github.com/cdk/cdk/commit/5d1522264b">5d1522264b</a></li>
<li>added a test for bug #2831420 <a href="https://github.com/cdk/cdk/commit/93536f0d99">93536f0d99</a></li>
<li>Made InChIGeneratorFactory a singleton. <a href="https://github.com/cdk/cdk/commit/242da910d0">242da910d0</a></li>
<li>Layout. <a href="https://github.com/cdk/cdk/commit/af4fac7a95">af4fac7a95</a></li>
<li>Added bug annotation <a href="https://github.com/cdk/cdk/commit/38d0235bba">38d0235bba</a></li>
<li>test case for bug #2846213 <a href="https://github.com/cdk/cdk/commit/f84c53b98a">f84c53b98a</a></li>
<li>Fixed perception of N.planar3 where N.sp2 was detected, by now taking into account the given hydrogen count. <a href="https://github.com/cdk/cdk/commit/1714de2663">1714de2663</a></li>
<li>Fixed perception of benzene with all single bond, but hydrogen count 1 and bonds flagged aromatic. In this case, the type is C.sp2 not C.sp3. <a href="https://github.com/cdk/cdk/commit/05e0be39a0">05e0be39a0</a></li>
<li>Added assertions to unit test for values being not null <a href="https://github.com/cdk/cdk/commit/863b0a5325">863b0a5325</a></li>
<li>Added two unit tests for the same problem: carbon atom types are not correctly perceived if bond order info is SINGLE only, and hydrogen count and aromaticity flag is set. <a href="https://github.com/cdk/cdk/commit/f19a451a72">f19a451a72</a></li>
<li>Moved class into a org.openscience.cdk package, which seems to work now. I'm puzzled why it did not before. Solved several unit test fails. <a href="https://github.com/cdk/cdk/commit/b055c6b0b0">b055c6b0b0</a></li>
<li>Merge branch 'cdk-1.2.x' of ssh://egonw@cdk.git.sourceforge.net/gitroot/cdk into cdk-1.2.x <a href="https://github.com/cdk/cdk/commit/f77db9c186">f77db9c186</a></li>
<li>Unsealed the XOM jar to allow having the CustomSerializer <a href="https://github.com/cdk/cdk/commit/3b8234020c">3b8234020c</a></li>
<li>Fixed Javadocs error <a href="https://github.com/cdk/cdk/commit/e0304bf4bd">e0304bf4bd</a></li>
<li>Fixed a wrong javadoc tag. Also removed svn tag in the SMARTS parser JJT file, replaced with git tag <a href="https://github.com/cdk/cdk/commit/c8887734af">c8887734af</a></li>
<li>Added support for 'public enum's <a href="https://github.com/cdk/cdk/commit/4bf822d57b">4bf822d57b</a></li>
<li>corrected bug in bondtools.isStereo(IAtomContainer container, IAtom stereoAtom). A comparision of atom symbols in a nested loop was using the counter of the outer loop twice. Note it worked before, because there is a sort of fallback to Morgan numbers. fallback to morgan (fixes #2830287) <a href="https://github.com/cdk/cdk/commit/025fb472b8">025fb472b8</a></li>
<li>added a new test for bondtools <a href="https://github.com/cdk/cdk/commit/13f72bd406">13f72bd406</a></li>
<li>Fixed inconsistency between accepts() and write: also support writing of IAtomContainerSet and IAtomContainer as accepts() indicates (fixes #2827745) <a href="https://github.com/cdk/cdk/commit/6380578865">6380578865</a></li>
<li>General test for testing consistency between write() and accepts(), testing that all accepted IChemObject's can also be written <a href="https://github.com/cdk/cdk/commit/f0678eb65a">f0678eb65a</a></li>
<li>Added unit test for bug #2826961: inconsistent atom typing for two SMILES. Unit test does not show a fail, ruling out a CDK bug <a href="https://github.com/cdk/cdk/commit/42e45efcd9">42e45efcd9</a></li>
<li>Remove erroneous throws statement <a href="https://github.com/cdk/cdk/commit/f8cfea8bc3">f8cfea8bc3</a></li>
<li>Bug found calculating the exact mass given a molecular formula when it is negative charged. <a href="https://github.com/cdk/cdk/commit/3d1de45add">3d1de45add</a></li>
<li>Fixed reading of the cdk/dict/data/elements.owl database which is now in OWL <a href="https://github.com/cdk/cdk/commit/73225a083a">73225a083a</a></li>
<li>Fixed issue 2458210: use assertNotNull(foo) etc instead of assertTrue(foo != null). <a href="https://github.com/cdk/cdk/commit/182afe6670">182afe6670</a></li>
<li>Added minimum equivalents for BondManipulator.getMaximumBondOrder() methods <a href="https://github.com/cdk/cdk/commit/6e126962ea">6e126962ea</a></li>
<li>Fixes asserts: after removal *no* change should be recorded <a href="https://github.com/cdk/cdk/commit/3b9fa30041">3b9fa30041</a></li>
<li>Added IO option to disable generator of XML declaration statements in the output CML. <a href="https://github.com/cdk/cdk/commit/74451b8f0e">74451b8f0e</a></li>
<li>Added generics, and consistified code by always returning a List&lt;?&gt; of the same '?'. (And some 80 chars fixes in the JavaDocs.) <a href="https://github.com/cdk/cdk/commit/d6337cd596">d6337cd596</a></li>
<li>Added unit tests to test that when a [Molecule|Reaction|Ring]Set has been removed from a ChemModel, the ChemModel should unregister as listener. <a href="https://github.com/cdk/cdk/commit/63e6c014a1">63e6c014a1</a></li>
<li>Added unit tests for event propagation from [Molecule|Reaction|Ring]Sets to ChemModel. <a href="https://github.com/cdk/cdk/commit/e01103543b">e01103543b</a></li>
<li>More testing of flags. <a href="https://github.com/cdk/cdk/commit/abb53842bf">abb53842bf</a></li>
<li>Fix for junior job id: [ 1837692 ] Test methods should throw only one Exception. <a href="https://github.com/cdk/cdk/commit/8c3853638e">8c3853638e</a></li>
<li>Fixed missing imports and wrapped to 80 chars <a href="https://github.com/cdk/cdk/commit/fd2d2df6ef">fd2d2df6ef</a></li>
<li>Better excpetion handling in builder3d: <a href="https://github.com/cdk/cdk/commit/bc5837d848">bc5837d848</a></li>
</ul>]]></content><author><name>Egon Willighagen</name></author><category term="cdk" /><category term="git" /><summary type="html"><![CDATA[Two weeks ago, I released CDK 1.2.4. Anay reported fails with generating the JavaDoc from the packages, which I think I both fixed now; the uploaded 1.2.4.1 packages on SourceForge include these fixes.]]></summary></entry><entry><title type="html">CDK 1.2.4: the authors</title><link href="https://chem-bla-ics.linkedchemistry.info/2009/11/18/cdk-124-authors.html" rel="alternate" type="text/html" title="CDK 1.2.4: the authors" /><published>2009-11-18T00:10:00+00:00</published><updated>2009-11-18T00:10:00+00:00</updated><id>https://chem-bla-ics.linkedchemistry.info/2009/11/18/cdk-124-authors</id><content type="html" xml:base="https://chem-bla-ics.linkedchemistry.info/2009/11/18/cdk-124-authors.html"><![CDATA[<p>The <a href="http://cdk.sf.net/">CDK</a> <a href="http://chem-bla-ics.blogspot.com/2009/11/cdk-124-changes.html">1.2.4 changelog</a> I posted earlier was directly
created from git output. <a href="http://git-scm.com/">Git</a> has many features which makes such thing simple. Here’s a list of authors of
the 1.2.4 change set:</p>

<div class="language-plaintext highlighter-rouge"><div class="highlight"><pre class="highlight"><code>56 Egon Willighagen
 9 Rajarshi  Guha
 5 Stefan Kuhn
 2 mark_rynbeek
 1 Uli Köhler
 1 Rajarshi Guha
 1 Peter Odéus
 1 Paul Turner
 1 Miguel Rojas Cherto
 1 Arvid Berg
</code></pre></div></div>

<p>This is just the number of commits, and many of mine are logistic in nature. You can also notice that <a href="http://blog.rguha.net/">Rajarshi</a>
has changed his name (removed the extraneous space :). Thanx to all of authors for contributing to this release! I am happy to see a few
new names in this list, which seems to indicate that the people are settling in on the whole move from Subversion to Git.</p>

<p>This list was created with this command adapted from <a href="http://stackoverflow.com/questions/1486819/which-git-commit-stats-are-easy-to-pull">this StackOverflow question</a>:</p>

<div class="language-plaintext highlighter-rouge"><div class="highlight"><pre class="highlight"><code>git log --pretty=format:%an cdk-1.2.3..cdk-1.2.4 | awk -- '{ ++c[$0]; } END { for(cc in c) printf "%5d %s\n",c[cc],cc; }' | sort -n -r
</code></pre></div></div>]]></content><author><name>Egon Willighagen</name></author><category term="cdk" /><category term="git" /><summary type="html"><![CDATA[The CDK 1.2.4 changelog I posted earlier was directly created from git output. Git has many features which makes such thing simple. Here’s a list of authors of the 1.2.4 change set:]]></summary></entry><entry><title type="html">CDK 1.2.4: the changes</title><link href="https://chem-bla-ics.linkedchemistry.info/2009/11/18/cdk-124-changes.html" rel="alternate" type="text/html" title="CDK 1.2.4: the changes" /><published>2009-11-18T00:00:00+00:00</published><updated>2009-11-18T00:00:00+00:00</updated><id>https://chem-bla-ics.linkedchemistry.info/2009/11/18/cdk-124-changes</id><content type="html" xml:base="https://chem-bla-ics.linkedchemistry.info/2009/11/18/cdk-124-changes.html"><![CDATA[<p>Here is the changelog of <a href="http://cdk.sf.net/">CDK</a> 1.2.4 which I am about to upload to <a href="http://sourceforge.net/projects/cdk/files/cdk/">SourceForge</a>:</p>

<ul>
<li>Fixed param name <a href="https://github.com/cdk/cdk/commit/743bad345e">743bad345e</a></li>
<li>Updated the makefp3d target to work with the current build system <a href="https://github.com/cdk/cdk/commit/bbb78ee581">bbb78ee581</a></li>
<li>Set up a branch for the 1.2.4 release <a href="https://github.com/cdk/cdk/commit/4801d79b8c">4801d79b8c</a></li>
<li>Fixes bug 2898399. Updates to the SMARTS parser to handle proper matching for explicit hydrogens (including H, 1H, 2H and 3H). SMARTSQueryVisitor updated to take into account different isotopes of H.  Also updated unit tests to take into account proper H matching. Added a unit test to further check H matching. <a href="https://github.com/cdk/cdk/commit/b67d76ac96">b67d76ac96</a></li>
<li>Added tests to match hydrogens <a href="https://github.com/cdk/cdk/commit/45a7f54c3d">45a7f54c3d</a></li>
<li>Reworked the tests for bug 2898032. Updated Javadocs for smiles generator <a href="https://github.com/cdk/cdk/commit/7f68b07aa8">7f68b07aa8</a></li>
<li>Added unit test to confirm and check for bug 2898032 <a href="https://github.com/cdk/cdk/commit/924b56395e">924b56395e</a></li>
<li>Updated UIT to handle single atom queries and added a unit test for bug 2888845. Also updated Javadocs to specifically note behavior of single atom queries <a href="https://github.com/cdk/cdk/commit/dfb28054f2">dfb28054f2</a></li>
<li>Added generation of java source jars <a href="https://github.com/cdk/cdk/commit/e33fba2af0">e33fba2af0</a></li>
<li>Fixed matchers to allow XML without new lines (closes #2832835) <a href="https://github.com/cdk/cdk/commit/f9a0552430">f9a0552430</a></li>
<li>Added unit tests for detection of PubChem XML files. <a href="https://github.com/cdk/cdk/commit/571f434a94">571f434a94</a></li>
<li>Overwrite unit tests, because there are no change events passed around at all for the NoNotification interface implementations <a href="https://github.com/cdk/cdk/commit/36f295bf8a">36f295bf8a</a></li>
<li>Added missing unit tests for IChemModel event propagation for the ICrystal field <a href="https://github.com/cdk/cdk/commit/2993e0c5a0">2993e0c5a0</a></li>
<li>Fixed propagation of change events to IChemModel when modifications are made in child IChemObjects <a href="https://github.com/cdk/cdk/commit/0c8a88fec8">0c8a88fec8</a></li>
<li>Fixed unit tests: the IChemModel.setFoo(null) should actually give a change event on the listener of the IChemModel, and not after unregistering of the Foo object. <a href="https://github.com/cdk/cdk/commit/b8331764c2">b8331764c2</a></li>
<li>Added unit test to the function of the new IO setting to force 2D coordinate output. <a href="https://github.com/cdk/cdk/commit/4e2b2bf31e">4e2b2bf31e</a></li>
<li>Added writer IO option to force writing of 2D coordinates if 3D coordinates are present too, which now are preferably outputted. <a href="https://github.com/cdk/cdk/commit/0e6aa2cf14">0e6aa2cf14</a></li>
<li>Added unit test to verify that if 2D and 3D coordinates are available, the 3D coordinates are outputted. <a href="https://github.com/cdk/cdk/commit/56852f8bd5">56852f8bd5</a></li>
<li>Fixed Taglets: only return HTML if the Tag is really given; the toString() method is given for all cases, not just when the tag is found <a href="https://github.com/cdk/cdk/commit/1107fb2fba">1107fb2fba</a></li>
<li>Fixeda bug which was causing various parts of the DescriptorEngine to fail - it was trying to instantiate a non-descriptor class which happens to reside in the descriptor package directory. This fix is a bit kludgy - ideally only descriptors should be in that directory <a href="https://github.com/cdk/cdk/commit/0242d9ad67">0242d9ad67</a></li>
<li>Fixes ClassCastException when not IMolecule <a href="https://github.com/cdk/cdk/commit/6f3e848f9d">6f3e848f9d</a></li>
<li>Upgraded to PMD 2.4.5 with many bug fixes, giving more accurate error reports <a href="https://github.com/cdk/cdk/commit/f29a66b63a">f29a66b63a</a></li>
<li>Added missing dependency on cdk-diff, being used in one of the unit tests <a href="https://github.com/cdk/cdk/commit/0e287dd450">0e287dd450</a></li>
<li>Fixed methods names to match those in the test class <a href="https://github.com/cdk/cdk/commit/789a314a8e">789a314a8e</a></li>
<li>Fixed test method name to match the expected patters, fixing a coverage test fail <a href="https://github.com/cdk/cdk/commit/ac136190d0">ac136190d0</a></li>
<li>Removed duplicate code: MolecularFormulaTest now extends AbstractMolecularFormulaTest <a href="https://github.com/cdk/cdk/commit/b8651c75c8">b8651c75c8</a></li>
<li>Fixed test method annotation to point to the right method <a href="https://github.com/cdk/cdk/commit/bb7d341577">bb7d341577</a></li>
<li>Added missing @TestMethod annotation <a href="https://github.com/cdk/cdk/commit/f6f759b227">f6f759b227</a></li>
<li>Added modules that were missing from the PMD testing <a href="https://github.com/cdk/cdk/commit/073e5ec96b">073e5ec96b</a></li>
<li>Added modules that were missing from the doccheck testing <a href="https://github.com/cdk/cdk/commit/10dc19c09b">10dc19c09b</a></li>
<li>Patch for bug 2843445. Aims to fix generation of NaN coordinates by SDG <a href="https://github.com/cdk/cdk/commit/d1397fe99d">d1397fe99d</a></li>
<li>Fix the unit test to not give a 'input must support mark' exception on some platforms, by wrapping the InputStream in a BufferedInputStream. <a href="https://github.com/cdk/cdk/commit/6f6f41ede3">6f6f41ede3</a></li>
<li>Added missing dependencies <a href="https://github.com/cdk/cdk/commit/8759481c19">8759481c19</a></li>
<li>Added ioformats to modules to test <a href="https://github.com/cdk/cdk/commit/56289e2dbc">56289e2dbc</a></li>
<li>Use StringBuilder to aggregate the field data, which gives an huge performance boost for SD file where multiline field data is found. <a href="https://github.com/cdk/cdk/commit/df35f02d32">df35f02d32</a></li>
<li>Use StringBuilder to aggregate the field data, which gives an huge performance boost for SD file where very much field data, like the ChEBI_complete.sdf <a href="https://github.com/cdk/cdk/commit/eac8266fe9">eac8266fe9</a></li>
<li>Factored out steps in reading the SD file data block <a href="https://github.com/cdk/cdk/commit/678e7ca206">678e7ca206</a></li>
<li>Bumped version, to make it clear this is not the 1.2.3 release <a href="https://github.com/cdk/cdk/commit/8c8166a1a2">8c8166a1a2</a></li>
<li>Fixed registering on the cdk.threadnonsage tag (closes #2796362) <a href="https://github.com/cdk/cdk/commit/d451576275">d451576275</a></li>
<li>Removed obsolete pattern from old svnrev tag <a href="https://github.com/cdk/cdk/commit/c8f5a727a3">c8f5a727a3</a></li>
<li>Fixed JavaDoc to remove traces of the old svnrev Tag <a href="https://github.com/cdk/cdk/commit/1a70488b81">1a70488b81</a></li>
<li>Synchronized exception message with implementation (fixes #2844333) <a href="https://github.com/cdk/cdk/commit/c70b79cbec">c70b79cbec</a></li>
<li>The Pauling Electronegativity is copied in configure as well. I can't see why not copy everything we have. <a href="https://github.com/cdk/cdk/commit/3fd2b171e8">3fd2b171e8</a></li>
<li>Added bug annotation <a href="https://github.com/cdk/cdk/commit/38d0235bba">38d0235bba</a></li>
<li>test case for bug #2846213 <a href="https://github.com/cdk/cdk/commit/f84c53b98a">f84c53b98a</a></li>
<li>Fixed perception of N.planar3 where N.sp2 was detected, by now taking into account the given hydrogen count. <a href="https://github.com/cdk/cdk/commit/1714de2663">1714de2663</a></li>
<li>Fixed perception of benzene with all single bond, but hydrogen count 1 and bonds flagged aromatic. In this case, the type is C.sp2 not C.sp3. <a href="https://github.com/cdk/cdk/commit/05e0be39a0">05e0be39a0</a></li>
<li>Added assertions to unit test for values being not null <a href="https://github.com/cdk/cdk/commit/863b0a5325">863b0a5325</a></li>
<li>Added two unit tests for the same problem: carbon atom types are not correctly perceived if bond order info is SINGLE only, and hydrogen count and aromaticity flag is set. <a href="https://github.com/cdk/cdk/commit/f19a451a72">f19a451a72</a></li>
<li>Moved class into a org.openscience.cdk package, which seems to work now. I'm puzzled why it did not before. Solved several unit test fails. <a href="https://github.com/cdk/cdk/commit/b055c6b0b0">b055c6b0b0</a></li>
<li>Merge branch 'cdk-1.2.x' of ssh://egonw@cdk.git.sourceforge.net/gitroot/cdk into cdk-1.2.x <a href="https://github.com/cdk/cdk/commit/f77db9c186">f77db9c186</a></li>
<li>Unsealed the XOM jar to allow having the CustomSerializer <a href="https://github.com/cdk/cdk/commit/3b8234020c">3b8234020c</a></li>
<li>Fixed Javadocs error <a href="https://github.com/cdk/cdk/commit/e0304bf4bd">e0304bf4bd</a></li>
<li>Fixed a wrong javadoc tag. Also removed svn tag in the SMARTS parser JJT file, replaced with git tag <a href="https://github.com/cdk/cdk/commit/c8887734af">c8887734af</a></li>
<li>Added support for 'public enum's <a href="https://github.com/cdk/cdk/commit/4bf822d57b">4bf822d57b</a></li>
<li>corrected bug in bondtools.isStereo(IAtomContainer container, IAtom stereoAtom). A comparision of atom symbols in a nested loop was using the counter of the outer loop twice. Note it worked before, because there is a sort of fallback to Morgan numbers. fallback to morgan (fixes #2830287) <a href="https://github.com/cdk/cdk/commit/025fb472b8">025fb472b8</a></li>
<li>added a new test for bondtools <a href="https://github.com/cdk/cdk/commit/13f72bd406">13f72bd406</a></li>
<li>Fixed inconsistency between accepts() and write: also support writing of IAtomContainerSet and IAtomContainer as accepts() indicates (fixes #2827745) <a href="https://github.com/cdk/cdk/commit/6380578865">6380578865</a></li>
<li>General test for testing consistency between write() and accepts(), testing that all accepted IChemObject's can also be written <a href="https://github.com/cdk/cdk/commit/f0678eb65a">f0678eb65a</a></li>
<li>Added unit test for bug #2826961: inconsistent atom typing for two SMILES. Unit test does not show a fail, ruling out a CDK bug <a href="https://github.com/cdk/cdk/commit/42e45efcd9">42e45efcd9</a></li>
<li>Remove erroneous throws statement <a href="https://github.com/cdk/cdk/commit/f8cfea8bc3">f8cfea8bc3</a></li>
<li>Bug found calculating the exact mass given a molecular formula when it is negative charged. <a href="https://github.com/cdk/cdk/commit/3d1de45add">3d1de45add</a></li>
<li>Fixed reading of the cdk/dict/data/elements.owl database which is now in OWL <a href="https://github.com/cdk/cdk/commit/73225a083a">73225a083a</a></li>
<li>Fixed issue 2458210: use assertNotNull(foo) etc instead of assertTrue(foo != null). <a href="https://github.com/cdk/cdk/commit/182afe6670">182afe6670</a></li>
<li>Added minimum equivalents for BondManipulator.getMaximumBondOrder() methods <a href="https://github.com/cdk/cdk/commit/6e126962ea">6e126962ea</a></li>
<li>Fixes asserts: after removal *no* change should be recorded <a href="https://github.com/cdk/cdk/commit/3b9fa30041">3b9fa30041</a></li>
<li>Added IO option to disable generator of XML declaration statements in the output CML. <a href="https://github.com/cdk/cdk/commit/74451b8f0e">74451b8f0e</a></li>
<li>Added generics, and consistified code by always returning a List&lt;?&gt; of the same '?'. (And some 80 chars fixes in the JavaDocs.) <a href="https://github.com/cdk/cdk/commit/d6337cd596">d6337cd596</a></li>
<li>Added unit tests to test that when a [Molecule|Reaction|Ring]Set has been removed from a ChemModel, the ChemModel should unregister as listener. <a href="https://github.com/cdk/cdk/commit/63e6c014a1">63e6c014a1</a></li>
<li>Added unit tests for event propagation from [Molecule|Reaction|Ring]Sets to ChemModel. <a href="https://github.com/cdk/cdk/commit/e01103543b">e01103543b</a></li>
<li>More testing of flags. <a href="https://github.com/cdk/cdk/commit/abb53842bf">abb53842bf</a></li>
<li>Fix for junior job id: [ 1837692 ] Test methods should throw only one Exception. <a href="https://github.com/cdk/cdk/commit/8c3853638e">8c3853638e</a></li>
<li>Fixed missing imports and wrapped to 80 chars <a href="https://github.com/cdk/cdk/commit/fd2d2df6ef">fd2d2df6ef</a></li>
<li>Better excpetion handling in builder3d: <a href="https://github.com/cdk/cdk/commit/bc5837d848">bc5837d848</a></li>
<li>Fixed serialization of IAtom's with null formal charge to not cause NullPointerExceptions <a href="https://github.com/cdk/cdk/commit/acc8012b6c">acc8012b6c</a></li>
<li>Added unit test for serialization of null formal charges into the MDL molfile format (which currently fails) <a href="https://github.com/cdk/cdk/commit/df57aea10f">df57aea10f</a></li>
<li>Updated Javadocs for SMARTS query tool to indicate unsupported features <a href="https://github.com/cdk/cdk/commit/e1da4c0689">e1da4c0689</a></li>
<li>Cleaned up source file to remove spurious line endings <a href="https://github.com/cdk/cdk/commit/3d7adae977">3d7adae977</a></li>
</ul>

<p>This overview was created with this Linux one-liner:</p>

<div class="language-shell highlighter-rouge"><div class="highlight"><pre class="highlight"><code>git log <span class="nt">--oneline</span> cdk-1.2.3.. | <span class="nb">sed</span> <span class="s1">'s/\([a-f0-9]*\)\s\(.*\).*/&lt;li&gt;\2 &lt;a href="http:\/\/cdk.git.sourceforge.net\/git\/gitweb.cgi?p=cdk\/cdk;a=commit;h=\1"&gt;\1&lt;\/a&gt;&lt;\/li&gt;/'</span>
</code></pre></div></div>]]></content><author><name>Egon Willighagen</name></author><category term="cdk" /><category term="git" /><summary type="html"><![CDATA[Here is the changelog of CDK 1.2.4 which I am about to upload to SourceForge:]]></summary></entry><entry><title type="html">Where are the CDK 1.3.1 and 1.2.4 releases ?!?</title><link href="https://chem-bla-ics.linkedchemistry.info/2009/10/08/where-are-cdk-131-and-124-releases.html" rel="alternate" type="text/html" title="Where are the CDK 1.3.1 and 1.2.4 releases ?!?" /><published>2009-10-08T00:00:00+00:00</published><updated>2009-10-08T00:00:00+00:00</updated><id>https://chem-bla-ics.linkedchemistry.info/2009/10/08/where-are-cdk-131-and-124-releases</id><content type="html" xml:base="https://chem-bla-ics.linkedchemistry.info/2009/10/08/where-are-cdk-131-and-124-releases.html"><![CDATA[<p>You might be wondering what is keeping the <a href="http://cdk.sf.net/">CDK</a> 1.3.1 and 1.2.4 releases. And right you are. When we look at
<a href="http://pele.farmbio.uu.se/supernightly/">Supernightly</a>, we get a clue (BTW, I hope the <a href="http://www.mail-archive.com/cdk-user@lists.sourceforge.net/msg01173.html">EBI</a>
nodes will join soon too):</p>

<p><img src="/assets/images/supernightly1.png" alt="" /></p>

<p>Studying this table shows the reasons: there are too many regressions, too many failing unit tests. For example, 1.2.4 (while not yet released,
called 1.2.3.git) has 50 new failing tests. Now, fair enough, this is <a href="http://pele.farmbio.uu.se/nightly-1.2.x/test/result-ioformats.html">mostly because</a>
of ioformats not being tested in 1.2.3 <strong><em>and</em></strong> most of the fails caused by a bug in the test, not in the code. But that still leaves 20
other failing tests. Mostly related to known bugs, and for some problems patches are actually available.</p>

<p>These last 22 we also see in the differences between 1.3.0 and 1.3.1 (while not yet released, called 1.3.0.git).
That’s because the ioformats modules is not tested in that branch either, pending a new merge with the cdk-1.2.x
branch.</p>]]></content><author><name>Egon Willighagen</name></author><category term="cdk" /><category term="git" /><summary type="html"><![CDATA[You might be wondering what is keeping the CDK 1.3.1 and 1.2.4 releases. And right you are. When we look at Supernightly, we get a clue (BTW, I hope the EBI nodes will join soon too):]]></summary><media:thumbnail xmlns:media="http://search.yahoo.com/mrss/" url="https://chem-bla-ics.linkedchemistry.info/assets/images/supernightly1.png" /><media:content medium="image" url="https://chem-bla-ics.linkedchemistry.info/assets/images/supernightly1.png" xmlns:media="http://search.yahoo.com/mrss/" /></entry><entry><title type="html">Keeping my Bioclipse repositories in sync with upstream</title><link href="https://chem-bla-ics.linkedchemistry.info/2009/10/07/keeping-my-bioclipse-repositories-in.html" rel="alternate" type="text/html" title="Keeping my Bioclipse repositories in sync with upstream" /><published>2009-10-07T00:00:00+00:00</published><updated>2009-10-07T00:00:00+00:00</updated><id>https://chem-bla-ics.linkedchemistry.info/2009/10/07/keeping-my-bioclipse-repositories-in</id><content type="html" xml:base="https://chem-bla-ics.linkedchemistry.info/2009/10/07/keeping-my-bioclipse-repositories-in.html"><![CDATA[<p><a href="http://www.bioclipse.net/">Bioclipse</a> is now split up over several <a href="http://en.wikipedia.org/wiki/Git_(software)">Git</a> repositories (and some
additional stuff in even more repositories). This has all to do with each repository now having one person acting as point-of-access. This
means that I have several repositories checked out, which I need to keep synchronized. Now, I am pretty sure there are many solutions (and
suggestions very welcome!), but this is the <a href="http://en.wikipedia.org/wiki/Bash">Bash</a> script I have just written to give me an overview of
the state of my repositories, hoping it may be useful to others too:</p>

<div class="language-shell highlighter-rouge"><div class="highlight"><pre class="highlight"><code><span class="c">#!/bin/bash</span>

<span class="nv">PLUGINS</span><span class="o">=</span><span class="sb">`</span><span class="nb">ls</span> <span class="nt">-1</span><span class="sb">`</span>

<span class="k">for </span>PLUGIN <span class="k">in</span> <span class="nv">$PLUGINS</span>
<span class="k">do
        </span><span class="nb">echo</span> <span class="s2">"************************************************************* </span><span class="nv">$PLUGIN</span><span class="s2">"</span>
        <span class="nb">cd</span> <span class="nv">$PLUGIN</span><span class="p">;</span> git fetch origin<span class="p">;</span> git status<span class="p">;</span> <span class="nb">cd</span> ..
<span class="k">done</span>
</code></pre></div></div>]]></content><author><name>Egon Willighagen</name></author><category term="bioclipse" /><category term="git" /><summary type="html"><![CDATA[Bioclipse is now split up over several Git repositories (and some additional stuff in even more repositories). This has all to do with each repository now having one person acting as point-of-access. This means that I have several repositories checked out, which I need to keep synchronized. Now, I am pretty sure there are many solutions (and suggestions very welcome!), but this is the Bash script I have just written to give me an overview of the state of my repositories, hoping it may be useful to others too:]]></summary></entry><entry><title type="html">JChemPaint update: merging of patches and CDK statistics</title><link href="https://chem-bla-ics.linkedchemistry.info/2009/09/18/jchempaint-update-merging-of-patches.html" rel="alternate" type="text/html" title="JChemPaint update: merging of patches and CDK statistics" /><published>2009-09-18T00:10:00+00:00</published><updated>2009-09-18T00:10:00+00:00</updated><id>https://chem-bla-ics.linkedchemistry.info/2009/09/18/jchempaint-update-merging-of-patches</id><content type="html" xml:base="https://chem-bla-ics.linkedchemistry.info/2009/09/18/jchempaint-update-merging-of-patches.html"><![CDATA[<p>With the <a href="http://sourceforge.net/apps/mediawiki/cdk/index.php?title=JChemPaintWorkshop2009">JChemPaint workshop</a> just passed, there is much work from UU and the
EBI to be integrated. Moreover, <a href="http://rguha.wordpress.com/">Rajarshi</a> just merged a lot of fixes from CDK <a href="http://github.com/egonw/cdk/tree/cdk-1.2.x">1.2.x</a>
into the <a href="http://github.com/egonw/cdk">master</a> branch, which will be a big rebase too. That said, I need to do this to recalculate source code statistics for
the CDK.</p>

<p>The current set of JChemPaint patches looks like:</p>

<p><img src="/assets/images/jcpStatus.png" alt="" /></p>

<p>The two top most branches (<em>bioclipse-2.1.x</em> and <em>12-ebiStage</em>) are actually staging branches: patches that have not yet been integrated into the
JChemPaint-Primary branch. Likewise, the <em>0-other</em> branch is a staging branch for patches that are in or up for the review process for CDK <em>master</em>
itself.</p>

<p>This will mean that I am now going to rebase all these branches once more.</p>]]></content><author><name>Egon Willighagen</name></author><category term="cdk" /><category term="jchempaint" /><category term="git" /><summary type="html"><![CDATA[With the JChemPaint workshop just passed, there is much work from UU and the EBI to be integrated. Moreover, Rajarshi just merged a lot of fixes from CDK 1.2.x into the master branch, which will be a big rebase too. That said, I need to do this to recalculate source code statistics for the CDK.]]></summary><media:thumbnail xmlns:media="http://search.yahoo.com/mrss/" url="https://chem-bla-ics.linkedchemistry.info/assets/images/jcpStatus.png" /><media:content medium="image" url="https://chem-bla-ics.linkedchemistry.info/assets/images/jcpStatus.png" xmlns:media="http://search.yahoo.com/mrss/" /></entry></feed>