WebFeb 6, 2024 · rdkit.Chem.inchi.MolFromInchi (inchi, sanitize=True, removeHs=True, logLevel=None, treatWarningAsError=False) Construct a molecule from a InChI string. Keyword arguments: sanitize – set to True to enable sanitization of the molecule. Default is True removeHs – set to True to remove Hydrogens from a molecule. Web国际化合物标识(InChI,英語:International Chemical Identifier)是由国际纯粹与应用化学联合会和国家标准技术研究所联合制定的,用以唯一标识化合物IUPAC名称的字符串。
SMILES & InChI 化学结构的线性表示法 - 哔哩哔哩
WebOpen Babel(以下简称obabel)是化学领域常用的一个文件格式转换工具,支持xyz、SMILES、InChI、mol以及mol2等格式之间的互相转化。 官方的文档宣称可以支持超 … WebSep 14, 2024 · InChI Key与InChI 有什么关联?. 丁丁虫 2024-09-14 23:55:34. InChIKey 是对 InChi 运用 SHA-256 算法处理后得到的哈希值,它的出现是为了解决 InChi 长度不定的问题 … flammable fabrics act
利用化合物名称从PubChempy中批量下载化合物信息_跳动的喵尾 …
WebNov 3, 2024 · If the keys you have correspond to known structures your best bet is a lookup in a database that has both inchi keys and something than can be converted to a mol. The nature of the hash algorithm also means that it is virtually impossible to deduce the original InChI from InChIKey (hashes are designed especially for this purpose). WebCTS Proxy WebConvert InChI to InChIKey. InChIToMol Convert InChI to MOL. Uses OpenBabel internally. InChIToSMILES Convert InChI to SMILES. Uses OpenBabel internally. IsValidInChIKey … InChI. Click here for a complete list of operations.. SMILESToInChI. Convert … Convert InChIKey to MOL. Internally searches InChIKey against ChemSpider … InChI. Click here for a complete list of operations.. InChIToMol. Convert InChI to … InChI. Click here for a complete list of operations.. GenerateInChI. Generates … Convert InChIKey to ChemSpider ID. Test To test the operation using the HTTP POST … InChI. Click here for a complete list of operations.. CSIDToMol. Convert CSID to … Generates InChIKey from structure provided in format defined by format parameter. … InChI. Click here for a complete list of operations.. MolToInChI. Convert MOL to … Result is v1.02s InChIKey. Test To test the operation using the HTTP POST protocol, … Resolves InChIKey against ChemSpider database and returns result as specified … can puppies have elk bones