1. If you add in ";debug", it does something or other that may be helpful
(I'm looking at the source code here).
2. The idea behind it is to avoid matching a carboxylic acid as an
aldehyde. Of course, if you wrote the aldehyde SMARTS well enough, the
clash wouldn't occur in the first place. But if you can think of a usecase
where this doesn't make sense, we could add an option.
- Noel
On 5 January 2018 at 17:02, Andrew Lang <asidl...@gmail.com> wrote:
> I'm planning on updating the melting-point model and would like some
> advice concerning the following:
>
> "Where several SMARTS strings assign values to the same atom, only the
> final assignment is retained." - http://open-babel.
> readthedocs.io/en/latest/WritePlugins/AddNewDescriptor.html
>
> 1. Is there an easy way to see the individual assigned values for each
> group/fragment for each molecule - maybe output a table somehow?
>
> 2. Is this the usual way things are done when modeling? I was assuming all
> fragment counts were kept?
>
> Andy Lang
>
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