Hi Emanuel,
The chirality bit doesn't have anything to do with double bond
stereochemistry.[1] So that's not what's going on here
The RDKit has the ability to pass the mol block provided directly to the
InChI code without interpreting it. I believe that the ChEMBL team is using
that to generate I
Hi Emanuel,
the RDKit perceives double bond stereochemistry on read, and encodes on
write, based on 2D coordinates in the molblock,
I put together an example gist here:
https://gist.github.com/ptosco/9ffae8814e84bcf189da7663775748e5
I hope that addresses your question , if not feel free to get
Dear All,
I am currently working with the RDKit generated SDF String that is stored
in the ChEMBL COMPOUND_STRUCTURES table in the ChEMBL database release 26.
My workflow is:
- pull SDF (V2000) from SQL table
- generate internal molecule representation (NAOMI ChemBio tool-kit if
that mea
