mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-06 22:39:55 +08:00
5dfd67a22a
* copy in, get building, add some basic tests * complete the testing Except for regiosiomers, which do not work * regioisomers work now * backup commit; things work * remove last of NM macros from hashfunctions.cpp * remove last of NM macros from hashfunctions.cpp * remove dependency on the abstraction layer * typo * start using namespaces clang-format * switch to using enums for the HashFunctions and StripTypes * Add initial python wrapper (and tests) * move the new hashing code to the MolHash library still may want to revise the naming of this * Setup deprecation of the older hashing code * better release notes text * change in response to review
251 lines
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251 lines
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<title>Installation — MolHash 1.0 documentation</title>
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<a href="index.html" class="icon icon-home"> MolHash
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<div class="version">
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1.0
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<p class="caption"><span class="caption-text">Contents</span></p>
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<li class="toctree-l1"><a class="reference internal" href="introduction.html">Introduction</a></li>
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<li class="toctree-l1 current"><a class="current reference internal" href="#">Installation</a><ul>
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<li class="toctree-l2"><a class="reference internal" href="#compile-the-executable">Compile the executable</a></li>
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<div class="section" id="installation">
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<h1>Installation<a class="headerlink" href="#installation" title="Permalink to this headline">¶</a></h1>
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<div class="section" id="compile-the-executable">
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<h2>Compile the executable<a class="headerlink" href="#compile-the-executable" title="Permalink to this headline">¶</a></h2>
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<p>Ensure that a version of CMake is available, as well as RDKit. Boost will also be necessary.:</p>
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<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">cd</span> <span class="n">molhash</span>
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<span class="n">mkdir</span> <span class="n">build</span>
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<span class="n">cd</span> <span class="n">build</span>
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<span class="n">cmake</span> <span class="o">..</span>
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<span class="n">make</span> <span class="o">-</span><span class="n">j6</span>
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</pre></div>
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</div>
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<p>If CMake cannot automatically find the cheminformatics toolkit or the Boost libraries, it may be necessary to provide more information:</p>
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<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">cmake</span> <span class="o">..</span> <span class="o">-</span><span class="n">DTARGET</span><span class="o">=</span><span class="n">RDKIT</span> <span class="o">-</span><span class="n">DRDKIT_DIR</span><span class="o">=</span><span class="n">D</span><span class="p">:</span>\<span class="n">Tools</span>\<span class="n">RDKit</span>\<span class="n">msvc</span>\<span class="n">Release</span>\<span class="n">tree</span> <span class="o">-</span><span class="n">DBOOST_ROOT</span><span class="o">=</span><span class="n">D</span><span class="p">:</span>\<span class="n">Tools</span>\<span class="n">boost</span> <span class="o">-</span><span class="n">DBOOST_LIBRARYDIR</span><span class="o">=</span><span class="n">D</span><span class="p">:</span>\<span class="n">Tools</span>\<span class="n">boost</span>\<span class="n">boost_1_65_1</span>\<span class="n">lib64</span><span class="o">-</span><span class="n">msvc</span><span class="o">-</span><span class="mf">14.1</span>
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</pre></div>
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<p>If successful, the <strong>molhash</strong> executable will be generated.</p>
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