On Thu, Jan 11, 2018 at 7:23 PM, Andrey <pti...@ua.fm> wrote:
>
> I managed to get it working for Python wrapper. Could you please give me
> an idea how to implement it for Postgres cartridge?
>
>
I don't understand the question. The blog post I pointed you to earlier in
the thread:
http://rdkit.blogspot.ch/2016/07/tuning-substructure-queries-ii.html
focuses on using this functionality with the cartridge.
Did that not work for you or are you looking for something different?
> Kind regards,
>
> Andrew
>
>
>
> 13.12.2017 08:58, Greg Landrum <greg.land...@gmail.com>
> >On Tue, Dec 12, 2017 at 7:28 PM, Andrey <pti...@ua.fm> wrote:
> >
> > >
> > > Does this depend on removeHs() function? I mean, to make MergeQueryHs()
> > > work, should I do removeHs=False first for all compounds in my
> database, to
> > > preserve implicit\explicit hydrogens in their structure?
> > >
> >
> > The MergeQueryHs() functionality is primarily intended to be used for
> > molecules where the Hs have been removed.
> >
> > -greg
>
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