Greg Landrum
Greg Landrum
> So it seems that the optimiser is going to different minima depending on the input orientation. IIUC, it should be rotating them about the principal axes to 4 different...
@tadhurst-cdd does the logic here also make sense to you?
This adds a bunch of new descriptors, and I can definitely see those being useful, but it also includes re-implementations of a bunch of descriptors that the RDKit already has...
confirmed that there is definitely something incorrect going on here. Thanks for noticing this.