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

Thanks for looking into it. I'm happy to see.it wasn't just a mistake by me ;-) I hope we can find what's wrong there. Best, Gustavo. -- Gustavo Seabra From: Adelene LAI Sent: Friday, October 23, 2020 11:28:55 PM To: Gustavo Seabra ; RDKit Discuss Subject:

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

Hi Gustavo, https://gist.github.com/adelenelai/59a8794e1f030941c19bcb50aa8adf3f In the gist above, I tried doing some further investigating. It seems for the example you gave, the rdkit functions indeed give the same

[Rdkit-discuss] psycopg2 connection to aws ec2

Hi All, I am trying to remotely access postgres db (12.2) setup using the default rdkit-postgres (2020.03.3) instructions on AWS EC2. The conf file has the right listen addresses, port = 5432. I can successfully ping this machine. On my windows remote box, I tried conn =

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

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 =

Re: [Rdkit-discuss] How to preserve undefined stereochemistry?

Hi Dave, Understood, but I actually meant distinguishing between the mol objects of the unspecified vs. unknown stereochem forms, not their SMILES. Since Paolo is proposing the option for both unspecified and unknown to be depicted as crossed bonds (and since both forms would have the same