Search for a compound 1. Select “Compound Name” (“CID”) and type a compound name (PubChem CID). 2. Click "Search" to connect to PubChem. An activity indicator will appear until the search is finished. - If the search succeeds, the downloaded information will appear. ...
即PubChem Substance、PubChem Compound和PubChem BioAssay，这三个数据库都隶属于NCBI的Entrez信息检索系统...
Compound, and BioAssay. The PubChem Compound database contains the unique chemical structure content found in the PubChem Substance database. When possible, a theoretical 3-D conformer model description is generated for each and every record in the...
Results and Discussion The program supports a wide range of searching techniques, including queries based on assay or compound keywords and chemical substructures. Results can be examined individually or downloaded and exported in batch for use in other programs such as Microsoft Excel. We believe ...
The number of substance records is currently over 85 million (not too shabby)! The website comprises three databases: PubChem Substance (search names of substances), PubChem Compound (search unique chemical structures), and PubChem BioAssay (search bioassay records). So get ready to expand your...
Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis To improve the utility of PubChem, a public repository containing biological activities of small molecules, the PubChem3D project adds computationally-derived three-dimensional (3-D) descriptions to the...
A convenient wrapper around PubChem PUG REST API that allows to search for many compound properties available at PubChem with ease pythonchemistrycheminformaticspython3pubchemchemoinformatics UpdatedNov 30, 2017 Python longemen3000/ChemicalIdentifiers.jl ...
PubChem is an important public, Web-based information source for chemical and bioactivity information. In order to provide convenient structure search methods on compounds stored in this database, one mandatory component is a Web-based drawing tool for i
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} ...
compound = pcp.Compound.from_cid(cid) ``` 这将返回一个Compound对象,其中包含了该化合物的相关信息,如化学式、分子量、描述等。 4.根据化合物名字查询:pubchempy库还提供了根据化合物名称查询化合物信息的功能。你可以使用search函数来寻找特定名称的化合物: ``` name = "aspirin" #替换为你要查询的化合物...