compound domain <namespace> = cid | name | smiles | inchi | sdf | inchikey | formula | <structure search> | <xref> | listkey | <fast search> <structure search> = {substructure | superstructure | similarity | identity}/{smiles | inchi | sdf | cid} <fast search> = {fastidentity |...
复制 =<domain>/<namespace>/<identifiers><domain>=substance|compound|assay|<other inputs>compound domain<namespace>=cid|name|smiles|inchi|sdf|inchikey|formula|<structure search>|<xref>|listkey|<fast search><structure search>={substructure|superstructure|similarity|identity}/{smiles|inchi|sdf|cid}<...
PubChem structure clustering. http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?p=clustering Olson CF (1995) Parallel algorithms for hierarchical-clustering. Parallel Comput 21:1313–1325 Article Google Scholar Nguyen LP, Bradfield CA (2008) The search for endogenous activators of the aryl hydro...
where the predicate [Math Processing Error]skos:exactMatch was also employed by the Open PHACTS project for cross-reference. Cross-linking to other RDF-based resources entails federated queries over other remote SPARQL endpoints. For instance, the following federated query can be used to search the...
The PubChem Structure Search system [1] (accessible viahttp://pubchem.ncbi.nlm.nih.gov/search/) allows one to search the PubChem Compound database using a chemical structure in various formats. PubChem3D adds a new capability to this system by allowing one to perform a 3-D similarity sea...
A little-publicized feature of PubChem makes it an ideal way to quickly find the structure associated with a CAS Number. To use it, you need nothing more than a computer, a browser, and an internet connection. Browse over to thePubChemwelcome page. At the top you'll find a search box...
(atom label assignment tool using InChI string)5that takes the structure file of a small molecule as input and produces the international chemical shift identifier (InChI)9as the unique compound name, and further expands this identifier to uniquely label all constituent atoms of the compound. The...
free the structure 释放结构 free threaded marshaler 自由线程封送拆收器 free threading 自由线程处理 free-form modeling 自由窗体建模 Frequently Asked Questions 常见问题 friend function 友元函数 FrontPage Server Extension FrontPage 服务器扩展 Full Control component 完全控制组件 full-text search 全文搜索 Full...
PubChem Help /help.html Help PubChem Help PubChem FAQ This document provides tips and examples for searches of the three PubChem databases by text term/keyword, as well as tips for searching PubChem Compound by chemical properties. The help document for structure search provide tips on using ...
pubchembioassaysubstancecompoundsubstancessearch PubChem PubChem(1)isdesignedtoprovideinformationonbiologicalactivitiesofsmallmolecules, generallythosewithmolecularweightlessthan500daltons(2).PubChem'sintegrationwithNCBI's Entrez(3)informationretrievalsystemprovidessub/structure,similaritystructure,bioactivitydataas wellas...