Re: [Rdkit-discuss] Plotting values next to atoms

[Greg L. <gre...@gm...>]

Hi Eric,

On Fri, Nov 2, 2018 at 2:00 PM Eric Jonas <jo...@er...> wrote:

> Hello! I'm trying to figure out if there's any known or sane way to
> automatically plot numerical values adjacent to atoms using the rdkit
> drawing machinery. Ideally I'd like to annotate certain atoms
> programmatically with values. I think the conventional way this is done for
> publication is post-hoc editing in illustrator but it would be great if
> there was an automatic or supported mechanism.
>

Doing this correctly is on the list of high-priority things to do, and I
really hope to have something done for the 2019.03 release, but there's no
way I can guarantee that (it's a hard problem).

In the meantime, there's a way to at least do something that is, hopefully,
better than nothing:
https://gist.github.com/greglandrum/8cf8ecc3253abf0a5139a776a5095163
displayed here:
https://nbviewer.jupyter.org/gist/greglandrum/8cf8ecc3253abf0a5139a776a5095163