Re: [Rdkit-discuss] GETAWAY descriptor returning non-numeric values

On Fri, 30 Nov 2018 05:32:13 +0100 Greg Landrum wrote: > I don’t think you should be getting NaNs, and that’s worth looking into, > but they are technically numeric values : that’s the double value younger > when you divide by zero. NaNs are great because you can tell "invalid result" from 0,

Re: [Rdkit-discuss] GETAWAY descriptor returning non-numeric values

I don’t think you should be getting NaNs, and that’s worth looking into, but they are technically numeric values : that’s the double value younger when you divide by zero. -greg On Fri, 30 Nov 2018 at 00:40, Jason Biggs wrote: > I don't know enough about the GETAWAY descriptor to know if this

[Rdkit-discuss] GETAWAY descriptor returning non-numeric values

I don't know enough about the GETAWAY descriptor to know if this is to be expected. >>>m = Chem.MolFromSmiles('CC=O') >>>m2=Chem.AddHs(m) >>>AllChem.EmbedMolecule(m2,randomSeed = 1234) >>>(Chem.rdMolDescriptors.CalcGETAWAY(m2))[85:90] [0.207, 0.008, 0.027, nan, 0.0] Is this a bug? If not, is