Hi Malitha,
Here's a gist that provides, I think, a sketch of a solution for what you
want to do.
https://gist.github.com/greglandrum/da88ead12b396ada4e1b3258fab771a7
Best,
-greg
On Tue, Jul 4, 2017 at 5:18 PM, Malitha Kabir <malitha12...@gmail.com>
wrote:
> Hi,
>
> I want to create RDKit Mol object manually. I can create RWMol object with
> appropriate (I guess) atoms and bonds. The required atoms and bond
> information are taken from another Mol object. It is indeed a tedious
> coding gymnastic you can say. Unfortunately, the end molecule lacks the 3D
> geometry information (xyz).
>
> However, my question is:
>
> Is it possible to set custom coordinates (xyz) to any kinds of RDKit
> object that represents a molecule class?
>
> *** it would be great if you kindly manage time to provide me a complete
> molecule building tutorial. I'm very very confused about the events that
> happen behind the seen when we typically create molecules from SD file
> through Python API.
>
> *** I am travelling right now. So, I will be able to respond against your
> queries/suggestions after 10/15 hours.
>
> Many thanks for kindly looking into it.
>
> Best regards,
> -Malitha
>
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