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

Add new functions/methods to featurize module #330

Open
wants to merge 33 commits into
base: main
Choose a base branch
from
Open

Add new functions/methods to featurize module #330

wants to merge 33 commits into from

Commits on Sep 10, 2024

  1. add new utils functions to featurize module

    @naik-aakash
    naik-aakash committed Sep 10, 2024
    Configuration menu
    Copy the full SHA
    328f315 View commit details
    Browse the repository at this point in the history

  2. attempt to fix coverage files missing in CI

    @naik-aakash
    naik-aakash committed Sep 10, 2024
    Configuration menu
    Copy the full SHA
    51a7bdd View commit details
    Browse the repository at this point in the history

  3. revert workflow changes

    @naik-aakash
    naik-aakash committed Sep 10, 2024
    Configuration menu
    Copy the full SHA
    2804eb8 View commit details
    Browse the repository at this point in the history

  4. update artifacts version in CI

    @naik-aakash
    naik-aakash committed Sep 10, 2024
    Configuration menu
    Copy the full SHA
    2085d3e View commit details
    Browse the repository at this point in the history

Commits on Sep 11, 2024

  1. Merge branch 'JaGeo:main' into update_featurizers

    @naik-aakash
    naik-aakash authored Sep 11, 2024
    Configuration menu
    Copy the full SHA
    67d6d97 View commit details
    Browse the repository at this point in the history

  2. add method to get unique atom pair ICOHPs (option to scale by reduced… 

    … masses)
    @naik-aakash
    naik-aakash committed Sep 11, 2024
    Configuration menu
    Copy the full SHA
    6a3f177 View commit details
    Browse the repository at this point in the history

  3. add batch unique bonds df method

    @naik-aakash
    naik-aakash committed Sep 11, 2024
    Configuration menu
    Copy the full SHA
    b29aa97 View commit details
    Browse the repository at this point in the history

  4. Merge branch 'JaGeo:main' into update_featurizers

    @naik-aakash
    naik-aakash authored Sep 11, 2024
    Configuration menu
    Copy the full SHA
    6b7a15e View commit details
    Browse the repository at this point in the history

Commits on Sep 16, 2024

  1. Merge branch 'JaGeo:main' into update_featurizers

    @naik-aakash
    naik-aakash authored Sep 16, 2024
    Configuration menu
    Copy the full SHA
    a8f9399 View commit details
    Browse the repository at this point in the history

  2. include unique atom pair bond stats

    @naik-aakash
    naik-aakash committed Sep 16, 2024
    Configuration menu
    Copy the full SHA
    272ad66 View commit details
    Browse the repository at this point in the history

  3. include unique atom pair bond stats

    @naik-aakash
    naik-aakash committed Sep 16, 2024
    Configuration menu
    Copy the full SHA
    3823d08 View commit details
    Browse the repository at this point in the history

  4. scaled with / instead of *

    @naik-aakash
    naik-aakash committed Sep 16, 2024
    Configuration menu
    Copy the full SHA
    d15200a View commit details
    Browse the repository at this point in the history

  5. update ref test durations file

    @naik-aakash
    naik-aakash committed Sep 16, 2024
    Configuration menu
    Copy the full SHA
    fd2d9ba View commit details
    Browse the repository at this point in the history

  6. add rm_weighted_icohps args to batch featu

    @naik-aakash
    naik-aakash committed Sep 16, 2024
    Configuration menu
    Copy the full SHA
    030af3c View commit details
    Browse the repository at this point in the history

  7. add tests for core, utils and batch

    @naik-aakash
    naik-aakash committed Sep 16, 2024
    Configuration menu
    Copy the full SHA
    e834c2e View commit details
    Browse the repository at this point in the history

Commits on Oct 1, 2024

  1. Merge branch 'JaGeo:main' into update_featurizers

    @naik-aakash
    naik-aakash authored Oct 1, 2024
    Configuration menu
    Copy the full SHA
    1d5aefd View commit details
    Browse the repository at this point in the history

Commits on Oct 18, 2024

  1. Merge branch 'main' into update_featurizers

    @naik-aakash
    naik-aakash authored Oct 18, 2024
    Configuration menu
    Copy the full SHA
    832d7f2 View commit details
    Browse the repository at this point in the history

  2. pre-commit auto-fixes

    @pre-commit-ci
    pre-commit-ci[bot] committed Oct 18, 2024
    Configuration menu
    Copy the full SHA
    be85afa View commit details
    Browse the repository at this point in the history

Commits on Oct 26, 2024

  1. Merge branch 'JaGeo:main' into update_featurizers

    @naik-aakash
    naik-aakash authored Oct 26, 2024
    Configuration menu
    Copy the full SHA
    c0e0feb View commit details
    Browse the repository at this point in the history

  2. update pytest durations file

    @naik-aakash
    naik-aakash committed Oct 26, 2024
    Configuration menu
    Copy the full SHA
    fcdc986 View commit details
    Browse the repository at this point in the history

  3. remove unique bonds featurizers > redundant

    @naik-aakash
    naik-aakash committed Oct 26, 2024
    Configuration menu
    Copy the full SHA
    8640bda View commit details
    Browse the repository at this point in the history

  4. remove redundant tests

    @naik-aakash
    naik-aakash committed Oct 26, 2024
    Configuration menu
    Copy the full SHA
    c9441d0 View commit details
    Browse the repository at this point in the history

  5. update test durations for new tests

    @naik-aakash
    naik-aakash committed Oct 26, 2024
    Configuration menu
    Copy the full SHA
    e8cb3d7 View commit details
    Browse the repository at this point in the history

  6. add BWDF computation featurizer

    @naik-aakash
    naik-aakash committed Oct 26, 2024
    Configuration menu
    Copy the full SHA
    3f6a718 View commit details
    Browse the repository at this point in the history

  7. add tests for BWDF featurizer

    @naik-aakash
    naik-aakash committed Oct 26, 2024
    Configuration menu
    Copy the full SHA
    d6fdc9b View commit details
    Browse the repository at this point in the history

  8. reduce test splits

    @naik-aakash
    naik-aakash committed Oct 26, 2024
    Configuration menu
    Copy the full SHA
    ff6be02 View commit details
    Browse the repository at this point in the history

Commits on Oct 28, 2024

  1. add option to get site based bwdf

    @naik-aakash
    naik-aakash committed Oct 28, 2024
    Configuration menu
    Copy the full SHA
    60b3a93 View commit details
    Browse the repository at this point in the history

Commits on Oct 29, 2024

  1. Merge branch 'JaGeo:main' into update_featurizers

    @naik-aakash
    naik-aakash authored Oct 29, 2024
    Configuration menu
    Copy the full SHA
    a116be5 View commit details
    Browse the repository at this point in the history

Commits on Oct 30, 2024

  1. fix BWDF implementation

    @naik-aakash
    naik-aakash committed Oct 30, 2024
    Configuration menu
    Copy the full SHA
    2149508 View commit details
    Browse the repository at this point in the history

  2. fix test

    @naik-aakash
    naik-aakash committed Oct 30, 2024
    Configuration menu
    Copy the full SHA
    aac8567 View commit details
    Browse the repository at this point in the history

  3. add option to get bwdf for specific label and none normalization

    @naik-aakash
    naik-aakash committed Oct 30, 2024
    Configuration menu
    Copy the full SHA
    c79a750 View commit details
    Browse the repository at this point in the history

  4. add test for label bwdf

    @naik-aakash
    naik-aakash committed Oct 30, 2024
    Configuration menu
    Copy the full SHA
    82204dd View commit details
    Browse the repository at this point in the history

Commits on Nov 5, 2024

  1. Merge branch 'JaGeo:main' into update_featurizers

    @naik-aakash
    naik-aakash authored Nov 5, 2024
    Configuration menu
    Copy the full SHA
    388c15d View commit details
    Browse the repository at this point in the history