https://elated-raman-42e0c2.netlify.app/tags/cheminfomatics/Recent content in Cheminfomatics on Sawyer Zheng's BlogHugozh-cnTue, 16 Jul 2024 11:28:46 +0800https://elated-raman-42e0c2.netlify.app/post/notes/chemistry/cheminfomatics/Wed, 13 Oct 2021 00:00:00 +0000https://elated-raman-42e0c2.netlify.app/post/notes/chemistry/cheminfomatics/<div id="outline-container-headline-1" class="outline-2"> <h2 id="headline-1"> 工具 </h2> <div id="outline-text-headline-1" class="outline-text-2"> <div id="outline-container-headline-2" class="outline-3"> <h3 id="headline-2"> Toolkit </h3> <div id="outline-text-headline-2" class="outline-text-3"> <ul> <li> <p>参考</p> <ul> <li> <p>工具列表：</p> <ul> <li><a href="https://www.macinchem.org/scientificsoftware/toolkits.php">Chemtoolkits | Macs in Chemistry</a></li> </ul> </li> </ul> </li> <li> <p>CDK</p> <ul> <li>Java: <a href="https://github.com/cdk/cdk">GitHub - cdk/cdk: The Chemistry Development Kit</a></li> <li> <p>帮助文档</p> <ul> <li><a href="https://egonw.github.io/cdkbook/">Groovy Cheminformatics with the Chemistry Development Kit | cdkbook</a></li> </ul> </li> </ul> </li> <li> <p>RDKit</p> <ul> <li>python</li> </ul> </li> <li> <p>Indigo</p> <ul> <li>C++, Java, Python</li> <li> <p>python:</p> <ul> <li>epam.indigo: <a href="https://pypi.org/project/epam.indigo/">epam.indigo · PyPI</a></li> </ul> </li> </ul> </li> </ul> </div> </div> <div id="outline-container-headline-3" class="outline-3"> <h3 id="headline-3"> 分子结构识别 OCSR </h3> </div> </div> </div> <div id="outline-container-headline-4" class="outline-2"> <h2 id="headline-4"> 化学式表示格式 </h2> <div id="outline-text-headline-4" class="outline-text-2"> <div id="outline-container-headline-5" class="outline-3"> <h3 id="headline-5"> SMILES </h3> </div> <div id="outline-container-headline-6" class="outline-3"> <h3 id="headline-6"> InChi </h3> </div> <div id="outline-container-headline-7" class="outline-3"> <h3 id="headline-7"> IUPAC name </h3> </div> <div id="outline-container-headline-8" class="outline-3"> <h3 id="headline-8"> SELFIES </h3> <div id="outline-text-headline-8" class="outline-text-3"> <p>参考：</p>