basf/MolPipeline

Issues

• add set/get_params to AutoToMol

  #89 opened 21 days ago by JochenSiegWork
  0

• InchiToMol

  #84 opened 24 days ago by frederik-sandfort1
  0

• isort is missing `--check-only`

  #87 opened 24 days ago by c-w-feldmann
  0

• MakescaffoldGeneric: set all carbons to wild-card symbols (*) to allow a substrcutre search

  #68 opened a month ago by c-w-feldmann
  0

• Reduce __init__ code verbosity

  #60 opened a month ago by JochenSiegWork
  1

• PostPredictionWrapper: Handle set_params without 'wrapped_estimator'

  #81 opened a month ago by c-w-feldmann
  0

• make chemprop multiclass classification model

  #72 opened a month ago by JenniferHem
  0

• Replace deprecated morgan FP function with MorganGenerator

  #78 opened a month ago by JochenSiegWork
  0

• Unittests: Chemprop - Combine Params to check

  #80 opened a month ago by c-w-feldmann
  0

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

  #79 opened a month ago by c-w-feldmann
  0

• Remove name attribute from pipeline elements

  #77 opened a month ago by JochenSiegWork
  0

• Auto generate HTML docu

  #62 opened 2 months ago by JochenSiegWork
  1

• Add Shields to Readme

  #76 opened a month ago by c-w-feldmann
  0

• Rename ChempropClassifier to ChempropBinaryClassifier

  #75 opened a month ago by c-w-feldmann
  0

• Include custom filter in experimental

  #63 opened a month ago by frederik-sandfort1
  0

• Smarts filter

  #66 opened a month ago by frederik-sandfort1
  0

• Allow to filter element by count

  #61 opened 2 months ago by c-w-feldmann
  0

• numpy 2.0.0 is not compatible

  #26 opened 2 months ago by c-w-feldmann
  2

• test python 3.13

  #58 opened 2 months ago by c-w-feldmann
  1

• `Pipeline` does fails when setting `memory`

  #51 opened 2 months ago by c-w-feldmann
  1

• Re-Add fingerprint matrix generation in notebook 01

  #24 opened 3 months ago by JochenSiegWork
  1

• Remove pandas pin in tests

  #47 opened 3 months ago by c-w-feldmann
  0

• Extent requirements to ChemProp 2.0.4

  #55 opened 2 months ago by c-w-feldmann
  0

• Use `SparseBitVect` to construct `csr_matrix`

  #54 opened 3 months ago by c-w-feldmann
  0

• Remove restriction for RDKit versoin

  #41 opened 3 months ago by c-w-feldmann
  0

• Tests use old Fingerprint method

  #45 opened 3 months ago by c-w-feldmann
  0

• Allow to trigger pipelines manually

  #25 opened 3 months ago by c-w-feldmann
  0

• MolToChemprop not compatible with chemprop 2.0.3

  #36 opened 3 months ago by c-w-feldmann
  0

• Pin versions to stable requirements

  #38 opened 3 months ago by c-w-feldmann
  0

• Add kwargs to ChempropNeuralFP.__init__

  #31 opened 3 months ago by c-w-feldmann
  0

• Extend to more fingerprints

  #27 opened 4 months ago by c-w-feldmann
  0

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

  #28 opened 4 months ago by c-w-feldmann
  0

• Refactor _fit of Pipeline

  #16 opened 4 months ago by c-w-feldmann
  0

• More input validation for Pipeline.fit_transform etc.

  #22 opened 4 months ago by JochenSiegWork
  0

• RAM issue in MolToDescriptorPipelineElement when standardizer not None

  #23 opened 4 months ago by JochenSiegWork
  0

• Uncertainty

  #21 opened 4 months ago by c-w-feldmann
  0

• Support for Descriptors from models

  #17 opened 4 months ago by c-w-feldmann
  0

• Allow for multiple input columns

  #18 opened 4 months ago by c-w-feldmann
  0

• Add stacked Piplines

  #19 opened 4 months ago by c-w-feldmann
  0

• additional example ?

  #4 opened 5 months ago by Nick-Mul
  2