Inchikey和cas号的转换
The InChIKey currently consists of three parts separated by hyphens, of 14, 10 and one character(s), respectively, like XXXXXXXXXXXXXX-YYYYYYYYFV-P. The first 14 characters result from a SHA-256 hash of the connectivity information (the main layer and /q sublayer of the charge layer) of the InChI. See more The International Chemical Identifier is a textual identifier for chemical substances, designed to provide a standard way to encode molecular information and to facilitate the search for such information in databases and on … See more In order to avoid generating different InChIs for tautomeric structures, before generating the InChI, an input chemical structure is normalized to reduce it to its so-called core parent structure. This may involve changing bond orders, rearranging formal charges and … See more The format was originally called IChI (IUPAC Chemical Identifier), then renamed in July 2004 to INChI (IUPAC-NIST Chemical Identifier), and renamed again in November 2004 to … See more The InChI has been adopted by many larger and smaller databases, including ChemSpider, ChEMBL, Golm Metabolome Database See more Every InChI starts with the string "InChI=" followed by the version number, currently 1. If the InChI is standard, this is followed by the letter S for standard InChIs, which is a fully standardized … See more The condensed, 27 character InChIKey is a hashed version of the full InChI (using the SHA-256 algorithm), designed to allow for easy web searches of chemical compounds. The … See more Scientific direction of the InChI standard is carried out by the IUPAC Division VIII Subcommittee, and funding of subgroups investigating and … See more Web数据库提供以下查询方式:标准查询方式包括系统名称、商业名称和同义词、登记号查询;高级查询方式提供互动式搜索,通过化合物结构、化合物子结构,分子式以及分子量、cas …
Inchikey和cas号的转换
Did you know?
WebSep 28, 2024 · 很多化学数据库都收录了化学物质的cas号。为了传递某种化学物质的信息,也常常借助于cas号。cas号虽然使用广泛,但它有两个不足: 1.cas号与它代表的物质 … WebFeb 20, 2024 · Summary: Metabolomic publications and databases use different database identifiers or even trivial names which disable queries across databases or between studies. The best way to annotate metabolites is by chemical structures, encoded by the International Chemical Identifier code (InChI) or InChIKey. We have implemented a web …
WebInChIKey的成功反映在Chis Southan(24)的评论中: “虽然可以使用InChI字符串和InChIKey(IK)查询化学数据库,但后者是为开放式网络搜索而设计的。 它变得越来越有 … WebFeb 1, 2024 · ACS/CAS – Chemical Abstracts Service – over 100 million . The InChI and InChIKey have become essential tools for scientists worldwide, providing a new Common Language for Chemistry. The power of these tools allows chemists and computers to communicate more effectively thereby accelerating the pace of scientific research.
WebJul 30, 2024 · InChIKey: Hashed version of the full standard InChI, consisting of 27 characters. ... 化学数据库类型 最著名的数据库是由美国化学学会管理的CAS,但是根据化合物的性质和 ... 一个清单(使用频率较高的代谢物ID): CAS Registry Number KEGG ID Pubchem CID HMDB ID SMILES InChI InChIKey 01 CAS Registry ... Web檸檬酸二氫銀,化學式為 C 6 H 7 AgO 7 ,(英語: Silver dihydrogen citrate ,簡稱:SDC),在水中可以解离为银离子和柠檬酸二氢根离子。 它是一种消毒剂,可用于植物病毒的治疗。 柠檬酸二氢银在使用的时候常与柠檬酸配伍。. 參考資料
WebFeb 20, 2024 · The best way to annotate metabolites is by chemical structures, encoded by the International Chemical Identifier code (InChI) or InChIKey. We have implemented a …
http://www.ichemistry.cn/chemtool/27.htm blackhillsbadlands.comWebJan 24, 2024 · Chemical Identifier Resolver可通过浏览器访问。在输入框中输入化学结构名称,将其转换成结构或者其它类型的命名。目前该服务支持IUPAC Name, CAS, InChI, … black hills badlands couponsWebInChIKey is a fixed-length format directly derived from InChI. It is based on a strong hash (SHA-256 algorithm) of an InChI string. Because of the hash nature of the InChIKey, there … black hills bagels nutritionWebOct 11, 2024 · 第二种:查询单个化合物的基本信息. 1. 直接在python软件中查看输出结果,拷贝使用。. from pubchempy import get_compounds, Compound for compound in … black hills bagels hoursWebswitch语句对case表达式的结果类型有如下要求: 要求case表达式的结果能转换为switch表示式结果的类型; 并且如果switch或case表达式的是无类型的常量时,会被自动转换为此 … black hills badlands \u0026 lakes associationhttp://inchi.info/converter_en.html blackhills bail bondsWebCAS号: 500-22-1 英文名称: 3-Pyridinecarboxaldehyde 英文同义词: Rowalind;NSC ... 500-22-1 ,CAS.cool ... InChIKey: QJZUKDFHGGYHMC-UHFFFAOYSA-N CAS 数据库: 500-22-1(CAS DataBase Reference) NIST化学物质信息: 3-Pyridinecarboxaldehyde(500-22-1) EPA化学物质信息: ... 免费发布化学品供应和求购信息 ... black hills badlands off road vehicle