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

Fix in RDKitDescriptors #3484

Merged
merged 2 commits into from
Jul 17, 2023
Merged

Conversation

arunppsg
Copy link
Contributor

Description

Fix #3483

Update program logic in setting labels only attribute in RDKitDescriptors. Earlier, it was features[features != 0] = 1. Here, features is a list and features != 0 computed whether features is 0 or not. This is
incorrect as we have to compare elements of features with 0 and not the list itself. The update uses
np.putmask to mask elements and replace others with 1.

Type of change

Please check the option that is related to your PR.

  • Bug fix (non-breaking change which fixes an issue)
  • New feature (non-breaking change which adds functionality)
  • Breaking change (fix or feature that would cause existing functionality to not work as expected)
    • In this case, we recommend to discuss your modification on GitHub issues before creating the PR
  • Documentations (modification for documents)

Checklist

  • My code follows the style guidelines of this
    project
    • Run yapf -i <modified file> and check no errors (yapf version must be 0.32.0)
    • Run mypy -p deepchem and check no errors
    • Run flake8 <modified file> --count and check no errors
    • Run python -m doctest <modified file> and check no errors
  • I have performed a self-review of my own code
  • I have commented my code, particularly in hard-to-understand areas
  • I have made corresponding changes to the documentation
  • I have added tests that prove my fix is effective or that my feature works
  • New unit tests pass locally with my changes
  • I have checked my code and corrected any misspellings

Copy link
Member

@rbharath rbharath left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

LGTM

@arunppsg arunppsg merged commit 0f56dbc into deepchem:master Jul 17, 2023
23 of 33 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

Using RDKitDescriptors featurizer with labels_only option
2 participants