WebDec 20, 2012 · InChIKey is a 27-character compacted (hashed) version of InChI which is intended for Internet and database searching/indexing and is based on an SHA-256 hash of the InChI character string. The first block of InChIKey encodes molecular skeleton while the second block represents various kinds of isomerism (stereo, tautomeric, etc.). WebThis form allows searching on IUPAC International Chemical Identifiers (InChI) and standard InChI hashes (InChIKey). Please follow the steps below to conduct your search (Help) : …
InChIKey generation from InChI - Chemistry Stack Exchange
WebThe InChIKey is a fixed length (27 character) condensed digital representation of the InChI that is not designed to be human-understandable. InChI is a structure-based identifier, strictly unique, and non-proprietary, open source and freely accessible. InChIKey is a hashed version of InChI which allows for a compact representation and for ... WebAug 11, 2024 · The hash function generates a standard key of 27 characters that stores information in four parts (see figure 5). The InChIKey may be a standard or nonstandard key as indicated by the version, but all keys are of the same length and format. Figure \(\PageIndex{5}\): InChI key for 2-(35 Cl)chloro-R-glycine (molecule in figure 1). china server ml
InChI, the IUPAC International Chemical Identifier Journal of ...
WebInChIKey: InChIKey string list. SMILES: SMILES string list. Synonyms: Synonym string list. The input list can be provided by text, a file, or Entrez history. Registry IDs, SIDs, CIDs, … WebPubChem 检索可得到的结果包含了分子式、SMILES、2D和3D结构、InChI和InChIKey、相对分子质量、脂水分配系数、氢键受体和供体数目、可旋转键数目、互变异构体数目等基本的结构信息和物化性质,除此以外,还有该化合物作为药物的剂型和商品信息、药理性质、毒性、生物活性检测等信息,并通过文献 ... WebSep 1, 2024 · One can use unichem from bioservices for this, however, these functions all require the InChIKey as input, e.g. KDXKERNSBIXSRK-YFKPBYRVSA-N Is it possible to interconvert the two using bioservices and if not is it possible to somehow use the functions in unichem with InChI rather than the InChIKey? grammarly toolbar