[Rdkit-discuss] 答复: 转发: Reading the fingerprint

Hi Greg, Thank you so much for the help! Pure RDKit functionality really helpful! Thanks, Xuan 发件人: Greg Landrum 发送时间: 2019年1月4日 0:08 收件人: Cao Xuan 抄送: rdkit-discuss@lists.sourceforge.net 主题: Re: [Rdkit-discuss] 转发: Reading the fingerprint Hi Xuan

[Rdkit-discuss] 转发: Reading the fingerprint

发件人: Cao Xuan 发送时间: 2019年1月3日 0:25 收件人: rdkit-discuss@lists.sourceforge.net 主题: Reading the fingerprint Hi All, Is that possible to store the fingerprint on disk in string or byte format, and then read the fingerprint by initialize an empty

[Rdkit-discuss] Method about calculating Pi electro negativity in rdkit

Hi, Is there a method that can calculates the pi electronegativity of a given atom in rdkit package? Thanks! Xuan ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss

[Rdkit-discuss] Is that possible to get features/descriptors for single atoms in a molecule

Hi, I am just wondering does rdkit support the functionality of get descriptors value for single atoms of a molecules. For example, in cdk, they have following function: // mol is molecule object; atoms.get(i) returns a single atoms // descriptor.calculate will calculate the descriptor