In Python, for example, call the IsInRing() method of an atom to find this
out.
On Sun, 27 Jan 2019 at 18:03, Tang, Dai wrote:
> Hi,
>
>
> I have a problem with the ring detection using Open Babel 2.4.1. My goal
> is to know which carbon atoms (or other element) of a molecule belong to a
> ring
Hi,
I have a problem with the ring detection using Open Babel 2.4.1. My goal is to
know which carbon atoms (or other element) of a molecule belong to a ring
structure. So far the method I tried is to grep the label 'TYPE: Car' in
.molreport file.
Successful case:
CC1=CC=CC=C1
The SMILE cod
