Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Homogenise chemical sources #24

Open
afermg opened this issue Apr 8, 2024 · 0 comments
Open

Homogenise chemical sources #24

afermg opened this issue Apr 8, 2024 · 0 comments
Labels

Comments

@afermg
Copy link
Collaborator

afermg commented Apr 8, 2024

Branching off #23, @shntnu and I are thinking on how to make jump-compound-annotator and smiles (see previous issue) to play along. The idea is to have a single source for all of chemical compounds (@johnarevalo) -- both recording their URL (github) and data (Zenodo?) -- to make the full processing pipeline reproducible (using a default seed).
The main goal is to get one list of compounds which we can filter downstream, for both chemical annotations and SMILE standardisation.

My general proposal is to use our "canonical" compounds list, use it to get as many annotations as possible using John's code and finally process these compounds using Srijit's standardisation code. Everything is kind of done now (see links above), it only needs to be assembled into a single pipeline.

@afermg afermg changed the title Homogenize Chemical sources Homogenise chemical sources Apr 8, 2024
@afermg afermg added the jump_dti label May 1, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Projects
None yet
Development

No branches or pull requests

1 participant