Re: [Rdkit-discuss] Hypervalent 2nd row element (and higher) representation / sanitization

2017-11-23 Thread Chris Earnshaw
Hi Steve Glad there's some interest! At the moment the default behaviour of RDKit would be to leave the input representation of your structures unchanged. My modified code would change a dative bond representation of the sulfinate to hypervalent (C[S+]([O-])[O-] -> CS(=O)[O-], but would do nothi

[Rdkit-discuss] Hypervalent 2nd row element (and higher) representation / sanitization

2017-11-23 Thread Chris Earnshaw
Following a recent brief discussion about hypervalent halogen salt handing in RDKit (chlorates, periodates etc.) I've been thinking about my preferences for representation of hypervalent structures in general, including more common groups like phosphorus(V) compounds, sulfoxides, sulfones etc., as