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.

Sign up for GitHub

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

Jump to bottom

More features #10

Open
ikmckenz opened this issue Jul 28, 2019 · 1 comment
Open

More features #10

ikmckenz opened this issue Jul 28, 2019 · 1 comment
Labels
enhancement New feature or request features Related to feature generation

Comments

@ikmckenz
Copy link
Owner

Right now the only features used are

fingerprint = AllChem.GetMorganFingerprintAsBitVect(mol, 3)

This corresponds to ECFP 6.

There are a lot of other features we could be using. Expanding to include some descriptors could be a good start.

We don't want to bloat the features and thus the model too much, so things shouldn't be added unless they significantly improve accuracy.
@ikmckenz ikmckenz added the enhancement New feature or request label Jul 28, 2019
@ikmckenz
Copy link
Owner Author

Probably want to resolve #7 first to make testing this faster.

@ikmckenz ikmckenz added the features Related to feature generation label Jul 28, 2019
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
enhancement New feature or request features Related to feature generation
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@ikmckenz