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| <div class="section" id="chemlib-a-pure-python-chemistry-library"> |
| <h1>chemlib: a pure Python chemistry library<a class="headerlink" href="#chemlib-a-pure-python-chemistry-library" title="Permalink to this headline">¶</a></h1> |
| <p>An easy-to-use library that quickly performs chemistry calculations.</p> |
| <div class="section" id="installation"> |
| <h2>Installation<a class="headerlink" href="#installation" title="Permalink to this headline">¶</a></h2> |
| <div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">pip</span> <span class="n">install</span> <span class="n">chemlib</span> |
| </pre></div> |
| </div> |
| </div> |
| <div class="section" id="features"> |
| <h2>Features<a class="headerlink" href="#features" title="Permalink to this headline">¶</a></h2> |
| <div class="section" id="periodic-table-as-a-pandas-dataframe-object"> |
| <h3>Periodic table as a <code class="docutils literal notranslate"><span class="pre">pandas.Dataframe</span></code> object<a class="headerlink" href="#periodic-table-as-a-pandas-dataframe-object" title="Permalink to this headline">¶</a></h3> |
| <div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="kn">import</span> <span class="nn">chemlib</span> |
|
|
| <span class="gp">>>> </span><span class="n">chemlib</span><span class="o">.</span><span class="n">pte</span> |
| <span class="go"> Unnamed: 0 AtomicNumber ... Config MassNumber</span> |
| <span class="go">0 0 1.0 ... 1s1 1.0</span> |
| <span class="go">1 1 2.0 ... 1s2 4.0</span> |
| <span class="go">2 2 3.0 ... [He] 2s1 7.0</span> |
| <span class="go">3 3 4.0 ... [He] 2s2 9.0</span> |
| <span class="go">4 4 5.0 ... [He] 2s2 2p1 11.0</span> |
| <span class="go">.. ... ... ... ... ...</span> |
| <span class="go">113 113 114.0 ... [Rn] 5f14 6d10 7s2 7p2 289.0</span> |
| <span class="go">114 114 115.0 ... [Rn] 5f14 6d10 7s2 7p3 288.0</span> |
| <span class="go">115 115 116.0 ... [Rn] 5f14 6d10 7s2 7p4 292.0</span> |
| <span class="go">116 116 117.0 ... [Rn] 5f14 6d10 7s2 7p5 295.0</span> |
| <span class="go">117 117 118.0 ... [Rn] 5f14 6d10 7s2 7p6 294.0</span> |
|
|
| <span class="go">[118 rows x 31 columns]</span> |
| </pre></div> |
| </div> |
| </div> |
| <div class="section" id="chemlib-element-class-with-easily-accessible-properties"> |
| <h3><code class="docutils literal notranslate"><span class="pre">chemlib.Element</span></code> class with easily accessible properties<a class="headerlink" href="#chemlib-element-class-with-easily-accessible-properties" title="Permalink to this headline">¶</a></h3> |
| <div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="kn">from</span> <span class="nn">chemlib</span> <span class="kn">import</span> <span class="n">Element</span> |
|
|
| <span class="gp">>>> </span><span class="n">boron</span> <span class="o">=</span> <span class="n">Element</span><span class="p">(</span><span class="s1">'B'</span><span class="p">)</span> <span class="c1">#Declare Element from its symbol</span> |
|
|
| <span class="gp">>>> </span><span class="n">boron</span><span class="o">.</span><span class="n">properties</span> |
| <span class="go">{'AtomicNumber': 5.0, 'Element': 'Boron', 'Symbol': 'B', 'AtomicMass': 10.811, 'Neutrons': 6.0, 'Protons': 5.0, 'Electrons': 5.0, 'Period': 2.0, 'Group': 13.0, 'Phase': 'solid', 'Radioactive': False, 'Natural': True, 'Metal': False, 'Nonmetal': False, 'Metalloid': True, 'Type': 'Metalloid', 'AtomicRadius': '1.2', 'Electronegativity': 2.04, 'FirstIonization': '8.298', 'Density': '2.34', 'MeltingPoint': '2573.15', 'BoilingPoint': '4200', 'Isotopes': 6.0, 'Discoverer': 'Gay-Lussac', 'Year': '1808', 'SpecificHeat': '1.026', 'Shells': 2.0, 'Valence': 3.0, 'Config': '[He] 2s2 2p1', 'MassNumber': 11.0}</span> |
|
|
| <span class="gp">>>> </span><span class="n">boron</span><span class="o">.</span><span class="n">AtomicMass</span> |
| <span class="go">10.811</span> |
| </pre></div> |
| </div> |
| </div> |
| <div class="section" id="chemlib-compound"> |
| <h3><code class="docutils literal notranslate"><span class="pre">chemlib.Compound</span></code><a class="headerlink" href="#chemlib-compound" title="Permalink to this headline">¶</a></h3> |
| <div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="kn">from</span> <span class="nn">chemlib</span> <span class="kn">import</span> <span class="n">Compound</span> |
|
|
| <span class="gp">>>> </span><span class="n">nitric_acid</span> <span class="o">=</span> <span class="n">Compound</span><span class="p">([</span><span class="s1">'H'</span><span class="p">,</span> <span class="s1">'N'</span><span class="p">]</span> <span class="o">+</span> <span class="p">[</span><span class="s1">'O'</span><span class="p">]</span><span class="o">*</span><span class="mi">3</span><span class="p">)</span> |
|
|
| <span class="gp">>>> </span><span class="n">nitric_acid</span><span class="o">.</span><span class="n">occurences</span> |
| <span class="go">{'H': 1, 'N': 1, 'O': 3}</span> |
|
|
| <span class="gp">>>> </span><span class="n">nitric_acid</span><span class="o">.</span><span class="n">molar_mass</span><span class="p">()</span> |
| <span class="go">63.01</span> |
|
|
| <span class="gp">>>> </span><span class="n">nitric_acid</span><span class="o">.</span><span class="n">percentage_by_mass</span><span class="p">(</span><span class="s1">'O'</span><span class="p">)</span> <span class="c1">#Get percentage composition by mass of a constituent element of choice</span> |
| <span class="go">76.174</span> |
| </pre></div> |
| </div> |
| <div class="section" id="stoichiometric-conversions-with-compounds"> |
| <h4>Stoichiometric conversions with compounds<a class="headerlink" href="#stoichiometric-conversions-with-compounds" title="Permalink to this headline">¶</a></h4> |
| <p>Accepted inputs: grams, moles, and molecules</p> |
| <div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="kn">from</span> <span class="nn">chemlib</span> <span class="kn">import</span> <span class="n">Compound</span> |
|
|
| <span class="gp">>>> </span><span class="n">water</span> <span class="o">=</span> <span class="n">Compound</span><span class="p">([</span><span class="s1">'H'</span><span class="p">]</span> <span class="o">+</span> <span class="p">[</span><span class="s1">'O'</span><span class="p">]</span><span class="o">*</span><span class="mi">2</span><span class="p">)</span> |
|
|
| <span class="gp">>>> </span><span class="n">water</span><span class="o">.</span><span class="n">get_amounts</span><span class="p">(</span><span class="n">grams</span> <span class="o">=</span> <span class="mi">2</span><span class="p">)</span> |
| <span class="go">{'Compound': 'H₁O₂', 'Grams': 2, 'Moles': 0.0606, 'Molecules': 3.647e+22}</span> |
|
|
| <span class="gp">>>> </span><span class="n">water</span><span class="o">.</span><span class="n">get_amounts</span><span class="p">(</span><span class="n">moles</span> <span class="o">=</span> <span class="mi">1</span><span class="p">)</span> |
| <span class="go">{'Compound': 'H₁O₂', 'Grams': 33.01, 'Moles': 1, 'Molecules': 6.02e+23}</span> |
|
|
| <span class="gp">>>> </span><span class="n">water</span><span class="o">.</span><span class="n">get_amounts</span><span class="p">(</span><span class="n">molecules</span> <span class="o">=</span> <span class="mf">1.0e+24</span><span class="p">)</span> |
| <span class="go">{'Compound': 'H₁O₂', 'Grams': 54.834, 'Moles': 1.6611, 'Molecules': 1e+24}</span> |
| </pre></div> |
| </div> |
| </div> |
| <div class="section" id="balancing-chemical-reactions"> |
| <h4>Balancing Chemical Reactions<a class="headerlink" href="#balancing-chemical-reactions" title="Permalink to this headline">¶</a></h4> |
| <div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="kn">from</span> <span class="nn">chemlib</span> <span class="kn">import</span> <span class="n">Compound</span><span class="p">,</span> <span class="n">Reaction</span> |
|
|
| <span class="gp">>>> </span><span class="n">H2</span> <span class="o">=</span> <span class="n">Compound</span><span class="p">([</span><span class="s1">'H'</span><span class="p">]</span><span class="o">*</span><span class="mi">2</span><span class="p">)</span> |
| <span class="gp">>>> </span><span class="n">O2</span> <span class="o">=</span> <span class="n">Compound</span><span class="p">([</span><span class="s1">'O'</span><span class="p">]</span><span class="o">*</span><span class="mi">2</span><span class="p">)</span> |
| <span class="gp">>>> </span><span class="n">H2O</span> <span class="o">=</span> <span class="n">Compound</span><span class="p">([</span><span class="s1">'H'</span><span class="p">]</span> <span class="o">+</span> <span class="p">[</span><span class="s1">'O'</span><span class="p">]</span><span class="o">*</span><span class="mi">2</span><span class="p">)</span> |
|
|
| <span class="gp">>>> </span><span class="n">r</span> <span class="o">=</span> <span class="n">Reaction</span><span class="p">(</span><span class="n">reactants</span> <span class="o">=</span> <span class="p">[</span><span class="n">H2</span><span class="p">,</span> <span class="n">O2</span><span class="p">],</span> <span class="n">products</span> <span class="o">=</span> <span class="p">[</span><span class="n">H2O</span><span class="p">])</span> |
|
|
| <span class="gp">>>> </span><span class="n">r</span><span class="o">.</span><span class="n">formula</span> |
| <span class="go">'1H₂ + 1O₂ --> 1H₁O₂'</span> |
|
|
| <span class="gp">>>> </span><span class="n">r</span><span class="o">.</span><span class="n">is_balanced</span> |
| <span class="go">False</span> |
|
|
| <span class="gp">>>> </span><span class="n">r</span><span class="o">.</span><span class="n">balance</span><span class="p">()</span> |
|
|
| <span class="gp">>>> </span><span class="n">r</span><span class="o">.</span><span class="n">formula</span> |
| <span class="go">'1H₂ + 2O₂ --> 2H₁O₂'</span> |
|
|
| <span class="gp">>>> </span><span class="n">r</span><span class="o">.</span><span class="n">is_balanced</span> |
| <span class="go">True</span> |
| </pre></div> |
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