Skip to content

MASSA Algorithm v. 2.0.0

Choose a tag to compare

View all tags
@gcverissimo gcverissimo released this 16 Sep 14:11
· 5 commits to main since this release
v.2.0.0
ffd1de5
This commit was created on GitHub.com and signed with GitHub’s verified signature.
GPG key ID: B5690EEEBB952194
Verified
Learn about vigilant mode.

[NEW RELEASE - v. 2.0.0]:

Changelog:

  • New feature: Automatic algorithm switching for large datasets
    For datasets with 10,000 molecules or more, MASSA now (automatically) switches from Hierarchical Clustering Analysis (HCA) to MiniBatch K-Means for improved scalability and performance. This behavior can be controlled with the new flag: -a / --large-datasets. Dendrogram plotting is disabled in this mode, and the -f / --dendrogram-plot flag is automatically ignored.
  • New feature: MASSA can now be called from Python scripts using MASSA_Algorithm.pyMASSA.py_massa().
    The feature is already available, but instructions for using it will be provided in upcoming updates/versions.
  • Bug fix: Fixed "NaN/None values in y" error.
    This error, caused by duplicate molecule names, is now resolved. Molecules with identical names are automatically renamed by appending their original index to ensure uniqueness.
  • Change: MASSA now ensures preservation of original input order, but be aware that molecules with chemical errors are now skipped by default during processing and not included in the output.
Assets 3
Loading