Eclipse Dataspace Components (EDC) Eclipse 数据空间组件(EDC) A dataspace is both a multi-organizational agreement and a supporting technical infrastructure that enables data sharing between two or more participants. Participants in a …
本文主要介绍如何利用RDKit解决化合物SMILES表示中出现的原子价态错误,报错Explicit valence for atom # 1 C, 5, is greater than permitted。
问题现象:
mol = Chem.MolFromSmiles("C[CH2+]1(C#N)CC1") #运行后报错如下
[11:09:12] Explicit valence for ato…