Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key

2020-10-30 Thread Gustavo Seabra
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

Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key

2020-10-30 Thread Adelene LAI
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

Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key

2020-10-29 Thread 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

Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key

2020-10-29 Thread Paolo Tosco
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. >>>>>> >

Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key

2020-10-29 Thread Gustavo Seabra
>>> On Sun, Oct 25, 2020 at 10:53 AM Adelene LAI >>>>> wrote: >>>>> >>>>>> Hi Gustavo, >>>>>> >>>>>> >>>>>> (Sorry, forgot to reply all before...) >>>>>> >>>>>> >>>>>> Your deduplicatio

Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key

2020-10-29 Thread Gustavo Seabra
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

Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key

2020-10-26 Thread Gustavo Seabra
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

Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key

2020-10-25 Thread Peter S. Shenkin
; > 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

Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key

2020-10-25 Thread Adelene LAI
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

2020-10-23 Thread Gustavo Seabra
: 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

Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key

2020-10-23 Thread Adelene LAI
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

[Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key

2020-10-23 Thread Gustavo Seabra
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 =