WebProperty Name Property Value Reference; Molecular Weight: 429.3: Computed by PubChem 2.1 (PubChem release 2024.05.07) XLogP3: 3.5: Computed by XLogP3 3.0 (PubChem release 2024.05.07) WebApr 8, 2024 · 2.1.3 InChIKey. Help. New Window. HVGMINHJTDNOLV-UHFFFAOYSA-N. Computed by InChI 1.0.5 (PubChem release 2024.06.18) PubChem. 2.1.4 Canonical SMILES. Help. New Window. CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)OC)CO)O)O)O)O)O. …
【第二期】实用化学结构命名及文件格式转换工具汇总
WebFeb 15, 2024 · 注意:输入中的特殊字符如#需要进行转换成别的字符,不然会报错。 Note: Triple bonds in SMILES strings represented by ‘#’ have to be URL-escaped as ‘%23’ (e.g. the SMILES string of ethyne has to be specified as ‘C%23C’ instead of ‘C#C’ if encoded as part of a URL). Similarly, question marks, which can ... WebInChIKey checker. The last character of an InChIKey is computed from the rest of the InChIKey and can be used to determine if the key wasn’t unintentionally changed during transmission. Using our online service, you can easily check if an InChIKey is valid – the last character matches the rest of the key. Enter your InChIKey below: song of india patchouli
InChIKey - www.InChI.info
Web基础教程 ¶. 基础教程. 基础教程主要对RDKit有一个初步的了解,明白RDKit能做什么,一些常用的功能。. RDKit功能的算法细节,参见高级教程或者参考文献。. 推荐使用Jupyter Notebook 工具,学习RDKit. 从2024.03版本及其后续版本不再支持python 2, 支持python2的最 … WebMar 3, 2024 · InChIKey. 尽管SMILES在化学家和机器学习研究人员中非常受欢迎,但它并不是唯一可用于表示药物的基于文本的表示形式。 InChIKey是您可以在文献中找到的另一种流行的表示形式。 ... 然后,使用解码器将潜在空间中的此点转换(解码)为SMILES代码。 该论 … WebDr. Barone received her Doctor of Dental Medicine degree from Tufts Dental School in 1986. She completed a general practice residency at New England Medical Center in 1987, with … smallest rc helicopter in the world