To Gerg Landrum,
Dear sir,
Your script worked as expected and I have got idea on what to do. Many
thanks for the tutorial.
Sincerely,
Malitha
On Jul 5, 2017 12:07 AM, "Greg Landrum" <greg.land...@gmail.com> wrote:
> 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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>
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