[Rdkit-discuss] OFFLINE... RDKit and Mathematica

So, do you work with Bob Nachbar? If so, please tell him I said hello. -P. (ex-Schrödinger) On Fri, Jan 12, 2018 at 10:06 PM, Jason Biggs wrote: > To the developers of RDKit - this is a great package you've made and the > level of support and responsiveness to bugs is

[Rdkit-discuss] RDKit and Mathematica

To the developers of RDKit - this is a great package you've made and the level of support and responsiveness to bugs is fantastic. I've been working on adding chemistry functionality to Mathematica, and the RDKit is fundamental to this functionality. I'm writing here to see if there are any

[Rdkit-discuss] Behavior of ETKDG / EmbedMultipleConfs

Hi RDKitters, Whilst looking at generating some conformations of molecules using the ETKDG method with EmbedMultipleConfs I've come across some strange (to me) behavior. When I generate conformations of some molecules with the randomSeed as -1 the result is a variable number of conformations.