Issues

• tanimoto kernel fails for non-matrix (but valid sklearn input)

  basf/MolPipeline#295 · Filter by author JenniferHem opened on Oct 14, 2026

• SHAPTreeExplainer additivity check fails using unconstrained RandomForestClassifier

  basf/MolPipeline#294 · Filter by author SamuelHomberg opened on Jul 7, 2026

• Add Myerson Values

  Feature

  basf/MolPipeline#289 · Filter by author c-w-feldmann opened on May 28, 2026
  

• Use a trusted publisher to release versions

  type: enhancement
  Feature

  basf/MolPipeline#279 · Filter by author c-w-feldmann opened on May 4, 2026
  

• LeaderPicker unittest failing in latest rdkit 2025_09_5 release because of all 0 fingerprint

  basf/MolPipeline#246 · Filter by author JochenSiegWork opened on Feb 16, 2026
  

• Add FragmentFingerprint

  basf/MolPipeline#220 · Filter by author c-w-feldmann opened on Dec 10, 2025
  

• shap instability: additivity check fails

  basf/MolPipeline#192 · Filter by author JochenSiegWork opened on Jul 25, 2025
  

• Make example notebook of how to use MolPipeline with GHOST

  basf/MolPipeline#178 · Filter by author JochenSiegWork opened on May 22, 2025
  

• Refactor MolToFingerprintPipelineElement

  status: doing
  Task

  basf/MolPipeline#168 · Filter by author c-w-feldmann opened on May 5, 2025
  

• Make notebooks runnable in google colab

  basf/MolPipeline#142 · Filter by author JochenSiegWork opened on Apr 7, 2025
  

• Add support for feature union

  status: doing
  Feature

  basf/MolPipeline#127 · Filter by author c-w-feldmann opened on Feb 26, 2025
  

• explainability vizualisation: scaling image size makes molecule depiction small and thin

  status: backlog
  basf/MolPipeline#126 · Filter by author JochenSiegWork opened on Feb 25, 2025
  

• Support Chemprop Multitask models

  status: backlogtype: enhancement
  basf/MolPipeline#107 · Filter by author c-w-feldmann opened on Nov 15, 2024
  1

  

• Get ML features via request/API call

  type: enhancement
  basf/MolPipeline#99 · Filter by author JochenSiegWork opened on Oct 16, 2024
  

• add set/get_params to AutoToMol

  status: backlogtype: bug
  basf/MolPipeline#89 · Filter by author JochenSiegWork opened on Sep 13, 2024 · v1.0.0

• Unittests: Chemprop - Combine Params to check

  status: backlogtype: maintenance
  basf/MolPipeline#80 · Filter by author c-w-feldmann opened on Sep 4, 2024 · v1.0.0
  1

• Refactoring: move models defined in test_chemprop_pipeline.py to default_models.py

  status: backlogtype: maintenance
  basf/MolPipeline#79 · Filter by author c-w-feldmann opened on Sep 3, 2024 · v1.0.0

• Remove name attribute from pipeline elements

  basf/MolPipeline#77 · Filter by author JochenSiegWork opened on Aug 30, 2024 · v1.0.0

• Add Shields to Readme

  status: backlogtype: enhancement
  basf/MolPipeline#76 · Filter by author c-w-feldmann opened on Aug 29, 2024 · v1.0.0
  1

• Rename ChempropClassifier to ChempropBinaryClassifier

  status: backlogtype: maintenance
  basf/MolPipeline#75 · Filter by author c-w-feldmann opened on Aug 28, 2024 · v1.0.0

• Auto generate HTML docu

  type: enhancement
  basf/MolPipeline#62 · Filter by author JochenSiegWork opened on Aug 15, 2024 · v1.0.0
  1

  

• Use SparseBitVect to construct csr_matrix

  status: backlogtype: enhancement
  basf/MolPipeline#54 · Filter by author c-w-feldmann opened on Jul 17, 2024

• The option 'deep' in the method get_params triggers a different behaviour than sklearns implementation.

  status: backlogtype: maintenance
  basf/MolPipeline#28 · Filter by author c-w-feldmann opened on Jun 18, 2024 · v1.0.0

• More input validation for Pipeline.fit_transform etc.

  status: backlogtype: maintenance
  basf/MolPipeline#22 · Filter by author JochenSiegWork opened on Jun 14, 2024

• Uncertainty

  status: backlogtype: enhancement
  basf/MolPipeline#21 · Filter by author c-w-feldmann opened on Jun 14, 2024