kalininalab / DataSAIL

DataSAIL is a tool to split datasets while reducing information leakage.
https://datasail.readthedocs.io
MIT License
18 stars 1 forks source link

PR for version 1.0 #22

Closed Old-Shatterhand closed 6 months ago

Old-Shatterhand commented 6 months ago

Update for version 1.0.0 of DataSAIL fixing some bug and adding major features such as

  1. similarity-based Scaffold-Splitting
  2. datasail-lite, a light-weight version of DataSAIL without all the clustering algorithms to be installable on Windows and MacM1
  3. All solvers respect the runtime, memory, and thread limits
  4. Expanded documentation
  5. Much more
codecov[bot] commented 6 months ago

Codecov Report

Attention: Patch coverage is 88.95265% with 77 lines in your changes are missing coverage. Please review.

Project coverage is 86.50%. Comparing base (ab76dd9) to head (9ebff0f).

Files Patch % Lines
datasail/reader/utils.py 82.60% 20 Missing :warning:
datasail/reader/read_molecules.py 74.28% 9 Missing :warning:
datasail/settings.py 67.85% 9 Missing :warning:
datasail/reader/validate.py 92.98% 8 Missing :warning:
datasail/cluster/clustering.py 91.66% 6 Missing :warning:
datasail/cluster/vectors.py 94.18% 5 Missing :warning:
datasail/reader/read_other.py 28.57% 5 Missing :warning:
datasail/solver/utils.py 80.00% 5 Missing :warning:
datasail/cluster/diamond.py 90.24% 4 Missing :warning:
datasail/reader/read.py 63.63% 4 Missing :warning:
... and 1 more
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #22 +/- ## ========================================== + Coverage 82.42% 86.50% +4.07% ========================================== Files 33 35 +2 Lines 2248 2572 +324 ========================================== + Hits 1853 2225 +372 + Misses 395 347 -48 ```

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