Ah right. No - we don't do R and S assignment. But I don't see how a
sensible QSAR model could possibly relate the count of R and S centers to a
physical property. What does that even mean?
OBAtom.IsChiral() does not do what you think it's doing. In fact, in the
development version it has been rem
Hi Noel,
that is an interesting issue and I believe would be good to clarify for future
references.
I've tried to deal with it in the past, and I believe I resorted in using
OBAtom.IsChiral()
I've tried playing with the OBStereoFacade multiple times, but I never
understood it, and the document
Hi Spencer,
Here's a solution which indirectly builds on the Open Babel functionality to
find rings and identify components.
A direct algorithm would do as Noel suggest: use something like a depth-first
search to find all ring atoms and from that figure out the number of connected
ring syste
Great, thanks Andrew! I'll look into your code. Appreciate you taking the
time to write that.
Vào Th 3, 14 thg 5, 2019 vào lúc 12:56 Andrew Dalke <
da...@dalkescientific.com> đã viết:
> Hi Spencer,
>
> Here's a solution which indirectly builds on the Open Babel
> functionality to find rings a
