[Rdkit-discuss] 2dpharmacophores

Hi Pavel, Thanks for this, I can confirm this workaround does make the error message disappear. Cheers, Chris > On 12 Aug 2021, at 14:56, rdkit-discuss-requ...@lists.sourceforge.net wrote: > > Hi Chris, > > Error reported a bin (0,2,0) which does not satisfy the triangle rule. I > cannot ch

Re: [Rdkit-discuss] 2dpharmacophores

Hi Chris, Error reported a bin (0,2,0) which does not satisfy the triangle rule. I cannot check it, but I suppose that the error may disappear if you set trianglePruneBins=False in SigFactory, but this would be a workaround not a proper solution I think. Pavel. On 12/08/2021 10:25, Chris Sw

[Rdkit-discuss] 2dpharmacophores

Hi, I’m trying to generate 2Dpharmacophore fingerprints as described here https://www.rdkit.org/docs/GettingStartedInPython.html#d-pharmacophore-fingerprints For the majority of molecules this works fine but