= <domain>/<namespace>/<identifiers> <domain> = substance | compound | assay | <other inputs> compound domain <namespace> = cid | name | smiles | inchi | sdf | inchikey | formula | <structure search> | <xref> |
BioAssay Identifier(AID)包括研究人员定义的生物活性的有/无活性测定,并附有解释。BioAssay Identifier是存档文件,允许人们调查以前提交的版本。 Downloading PubChem Data: PubChem是一个开放访问数据库,其中的大多数数据均可下载。如果许可协议阻止我们的数据提供者允许批量下载某些数据集,则可能会有例外。 单记录下载...
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...
and PubChem BioAssay. PubChem Substance is used for the search of different substances that have been produced by various manufacturers. Also, you can search for substances of unknown composition and substances whose molecular structure is yet not known. PubChem Compound contains about 109 million ...
Atom environments and fragments find wide-spread use in chemical information and cheminformatics. They are the basis of prediction models, an integral part in similarity searching, and employed in structure search techniques. Most of these methods were developed and evaluated on the relatively small se...
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...
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 Chemical Structure Search (7) has the followi ng options: Search SMILES (i ncludi ng SMARTS or InChI) or Formula which i ncludes a 'Sketch' link to a drawi ng program that converts structural diagrams to SMILES(exact), SMARTS(substructure) or InChI(exact) strings for searching....
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 ...
Furthermore, the PubChem standardization is compared to the structure normalization of the IUPAC International Chemical Identifier (InChI) software, as manifested by conversion of the InChI back into a chemical structure. Results: The observed rejection rate for substances processed by PubChem ...