Re: [Rdkit-discuss] Descriptors and organometallics

Hi Stefan, There are no descriptors which specifically take dative bonds into account. -greg On Wed, Oct 21, 2020 at 12:23 PM Stefan Kuhn wrote: > Hi all, > is RDKit able to handle arganometallics (dative bonds) in its descriptor > calculations? Sorry if this is in the doc, but I couldn't

Re: [Rdkit-discuss] GPU Implementation of shape-based 3D overlap on rdkit?

Hi Andy, At the moment the RDKit doesn't have either high-quality shape-based alignment code[1] or GPU support. I think having good shape-based alignment available would be a really useful complement to the Open3DAlign code that's already there, but it's certainly not a small project. -greg [1]

[Rdkit-discuss] GPU Implementation of shape-based 3D overlap on rdkit?

Hi, I see that back in 2014 there was some discussion of using CUDA inside of RDKit and how it may be possible to produce a FastROCS-like open source alternative. I was curious if anyone had made such a breakthrough. Since GPU availability is now so common, and datasets are becoming so large, I