Regarding mol multiplicity

[xiaoruiDong]

RDMC supports generating molecules from XYZ or smiles. However, neither of them provides the multiplicity of the molecule. And RDKit and Openbabel often result in overestimating the multiplicity (e.g., making a carbene triplet or making a double bond into a single bond and creating a biradical).

Therefore SaturateMol method is created to try to convert molecules into their desired multiplicity. Currently, it supports converting C N and O atoms that have two radical electrons into atoms with a pair of electrons; and making biradicals to singlet by reconstructing the pi-bond system if possible.

If you are encountering a situation that SaturateMol doesn't work for you. Please leave comments below, and I can improve the code! Thanks