id we figure out why
> the same InChIKey was given for the stereoisomers?
>
>
> Adelene
>
>
> Doctoral Researcher
>
> Environmental Cheminformatics
>
> UNIVERSITÉ DU LUXEMBOURG
>
>
> LUXEMBOURG CENTRE FOR SYSTEMS BIOMEDICINE
>
> 6, avenue du Swing, L-4367 B
To: Paolo Tosco
Cc: Igor Pletnev; RDKit Discuss
Subject: Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key
Aha! Fantastic!
Thanks a lot!!
Gustavo.
--
Gustavo Seabra
From: Paolo Tosco
Sent: Thursday, October 29, 2020 5:13:33 PM
To: Gustavo Seabra
Aha! Fantastic!
Thanks a lot!!
Gustavo.
--
Gustavo Seabra
From: Paolo Tosco
Sent: Thursday, October 29, 2020 5:13:33 PM
To: Gustavo Seabra
Cc: Igor Pletnev ; RDKit Discuss
Subject: Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key
Hi Gustavo
t;>>>> wrote:
>>>>>
>>>>>> Canonical SMILES is probably the way to go, but you might also be
>>>>>> able to use the InchiKey and the Inchi auxiliary information together as
>>>>>> a
>>>>>> compound hash key.
>>>>>>
>
>>> On Sun, Oct 25, 2020 at 10:53 AM Adelene LAI
>>>>> wrote:
>>>>>
>>>>>> Hi Gustavo,
>>>>>>
>>>>>>
>>>>>> (Sorry, forgot to reply all before...)
>>>>>>
>>>>>>
>>>>>> Your deduplicatio
gt;>>
>>>> It doesn't solve your InChIKey issue, but it is a solution for now.
>>>>
>>>>
>>>> I updated my gist to show that it is feasible:
>>>>
>>>>
>>>> https://gist.github.com/adelenelai/59a8794e1f030
STEMS BIOMEDICINE
>>
>> 6, avenue du Swing, L-4367 Belvaux
>>
>> T +356 46 66 44 67 18
>>
>> [image: github.png] adelenelai
>>
>>
>>
>>
>>
>> --
>> *From:* Gustavo Seabra
>> *Sent:* Sunday, Oct
;
> UNIVERSITÉ DU LUXEMBOURG
>
>
> LUXEMBOURG CENTRE FOR SYSTEMS BIOMEDICINE
>
> 6, avenue du Swing, L-4367 Belvaux
>
> T +356 46 66 44 67 18
>
> [image: github.png] adelenelai
>
>
>
>
>
> --------------
> *From:* Gustavo Seabra
&g
YSTEMS BIOMEDICINE
6, avenue du Swing, L-4367 Belvaux
T +356 46 66 44 67 18
[github.png] adelenelai
From: Gustavo Seabra
Sent: Sunday, October 25, 2020 2:27:15 PM
To: Adelene LAI
Subject: Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key
Actually, I was
: Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key
Hi Gustavo,
<https://gist.github.com/adelenelai/59a8794e1f030941c19bcb50aa8adf3f>https://gist.github.com/adelenelai/59a8794e1f030941c19bcb50aa8adf3f
In the gist above, I tried doing some further investigating.
It
L-4367 Belvaux
T +356 46 66 44 67 18
[github.png] adelenelai
From: Gustavo Seabra
Sent: Friday, October 23, 2020 6:43:07 PM
To: RDKit Discuss
Subject: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key
Hi all,
I run into an issue here, and I'd appreciat
Hi all,
I run into an issue here, and I'd appreciate your input. I noticed that
compounds that differ only on the cis-trans isomerization around an sp2
nitrogen get the same InChI Key from RDKit. For example:
> inchi_cis =
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