这个物质可用吗？求助，TCMSP中没有CID号，用CAS号在Pubchem搜到的物质却有CID号，这个物质可用吗？
这个物质可用吗？求助，TCMSP中没有CID号，用CAS号在Pubchem搜到的物质却有CID号，这个物质可用吗？
——创建数据集 首先，从PubChem站点下载所有分子的SDF文件，解析和提取每一个分子的CID、分子量、InChI和SMILES信息、分子式、电子电荷和自旋量子数，通过异构体的SMILES编码计算电子电荷，根据系统的电子数量的奇偶性将自旋量子数设置为0或1。然后根据分子量进行降序排列，剔除分子量大于1000g/mol的分子（上限高于Lipin...
ChemicalBook 为您提供UBP302, PUBCHEM CID: 6420161(745055-91-8)的化学性质,熔点,沸点,密度,分子式,分子量,物理性质,毒性,结构式,海关编码等信息,同时您还可以浏览UBP302, PUBCHEM CID: 6420161(745055-91-8)产品的价格,供应商,贸易商,生产企业和生产厂家,
首先,从PubChem站点下载所有分子的SDF文件,解析和提取每一个分子的CID、分子量、InChI和SMILES信息、分子式、电子电荷和自旋量子数,通过异构体的SMILES编码计算电子电荷,根据系统的电子数量的奇偶性将自旋量子数设置为0或1。然后根据分子量进行降序排列,...
standardi zed compounds." Since compounds are structurally unique, one compound may link to many substances. CID is PubChem's compound identifier. 4b. PubChem Compound Database - search examples http://pubchem.ncbi.nlm.ni h.gov/help.html#PubChem_Compound_Database ...
If the conformer is shape similar beyond a particular threshold to a reference conformer, the reference conformer identifier (CID and LID) and a packed rotational/translational matrix (64-bit integer) are retained. This makes each set reference conformer like a bit in a binary fingerprint, ...
These are used in the specific version of the sketcher deployed at NCBI in order to integrate the application into the PubChem environment. However, if no site-specific functions, such as state storage in the queuing system or non-public direct retrieval of PubChem structures via compound (CID...
All of the mentioned relations are connected to Compound by using PubChem_CID, which is the primary key in those relations. Figure 1 Database scheme for compounds. The main relation in COMMODE is the relation Compound including attributes loaded from PubChem. This relation is linked by using ...
to create displays of the 3D structures. The unique compound and atom identifiers, along with information associated with PubChem entries, can be accessed through the ALATIS website [http://alatis.nmrfam.wisc.edu]. Users can query the search engine on this website with a PubChem CID or a ...