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
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
SaturateMolmethod 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