Hi Siavoush,
I've tried a few times with OpenBabel, but since there is no support for actual chemical
reactions, its essentially impossible to do.
At least for me, the best way to handle the problem is to use the RXN format, which can be
used to describe any chemical reactions. For that you might want to consider alternatives
such as RDKit or Indigo.
Hope this helps,
S
On 01/30/2018 07:25 AM, Siavoush Dastmalchi via OpenBabel-discuss wrote:
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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