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

Improve the dependencies of the Maven modules #5

Open
Tracked by #2
egonw opened this issue Jan 1, 2024 · 5 comments
Open
Tracked by #2

Improve the dependencies of the Maven modules #5

egonw opened this issue Jan 1, 2024 · 5 comments
Assignees
Labels
enhancement New feature or request WP1

Comments

@egonw
Copy link
Member

egonw commented Jan 1, 2024

Goals:

  • no circular dependencies
  • modularize the dependencies on 3rd party libraries (so users can select which dependencies the need more easily)
  • minimize the dependencies on 3rd party libraries
  • Java Package match 1-to-1 to Maven modules (better for OSGi)
@egonw egonw added enhancement New feature or request WP1 labels Jan 1, 2024
@egonw egonw self-assigned this Jan 1, 2024
@egonw egonw mentioned this issue Jan 1, 2024
3 tasks
@egonw
Copy link
Member Author

egonw commented Jul 14, 2024

@egonw
Copy link
Member Author

egonw commented Jul 14, 2024

Work on the valency module, but needs cleaning up: cdk/cdk#1086

@egonw
Copy link
Member Author

egonw commented Mar 14, 2025

This was discussed at the CDK UGM. Goal is a reorganization of this, also supporting OSGi compatibility, and making a new "core" module that supports 80% of the cheminformatics users (similarity search, substructure, basic I/O, etc). This also allows creation of a smaller CDK-JavaScript with the core functionality (in the browser).

@egonw
Copy link
Member Author

egonw commented Mar 14, 2025

We also discussed removing the dependency on the underlying library for coordinates, to be replaced by simple classes by our own, possibly preparing for a new Java feature of records.

@johnmay
Copy link
Member

johnmay commented Mar 14, 2025

So my thoughts were:

  1. replace Point2d/Point3d (I have started playing with this)
  2. we merge effectively everything in cdk=base except cdk-reaction (and maybe cdk-dict). (step 1)
  3. I rewrite the SMILES to not use beam and bring that in cdk-smiles
  4. Bring in cdk-smarts (not the substructure testing is already in there0
  5. cdk-fingerprints as well but many of these are already in core
  6. cdk-sdg
  7. Merge the cdk-qsar stuff into one module (cdk-descriptor?)
  8. If we can them lite weight, cdk-ctab (for MOLfile)s and cdk-cml (so we can have a "toolkit format")

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
enhancement New feature or request WP1
Projects
None yet
Development

No branches or pull requests

2 participants