Hi Hiroyuki,

On Fri, Aug 18, 2017 at 12:19 AM, 山崎広之 <yamasaki....@gmail.com> wrote:

>
> I use PostgreSQL with RDKit database cartridge.
>
> And, I want to know if I can use my structure fingerprint instead of
> default fingerprint (Pattern fingerprints?) for substructure search.
>

That should be possible, but it does require making changes to the source
code of the rdkit cartridge itself, so it's not something to try unless you
are comfortable working in C++.

The function that you need to modify is here:
https://github.com/rdkit/rdkit/blob/master/Code/PgSQL/rdkit/adapter.cpp#L386
specifically around this line:
https://github.com/rdkit/rdkit/blob/master/Code/PgSQL/rdkit/adapter.cpp#L392

You would also need to let the build system know where to find the library
that has your new fingerprinting function (by editing the cartridge's
CMakeLists.txt file).

-greg
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