Hi,
It depends on the transformations you want to undertake. I did a very quick
library build about 20 years ago using SMILES strings. Just have dummy atoms
with unique letters where you want to add functional groups then just do a text
find and replace with the desired SMILES of the building block you want to add
(which can of course contain dummy atoms). Then run through OpenBabel to
generate canonical SMILES. I generated a 10 million molecule library doing this.
Cheers,
Chris
> On 30 Jan 2018, at 19:45, [email protected]
> wrote:
>
> Message: 1
> Date: Tue, 30 Jan 2018 15:25:38 +0000 (UTC)
> From: Siavoush Dastmalchi <[email protected] <mailto:[email protected]>>
> To: "[email protected] <mailto:[email protected]>"
> <[email protected] <mailto:[email protected]>>
> Subject: [Open Babel] using Open Babel for virtual library generation
> Message-ID: <[email protected]
> <mailto:[email protected]>>
> Content-Type: text/plain; charset="utf-8"
>
> Dear List,
> I was wondering if it is possible to use OB for virtual library generation.
> For example adding building blocks in a file to different sites of a core
> structure in a combinatorial manner.
> Many thanks in advance for you help.
> Cheers,Siavoush
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