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basf
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MolPipeline
MIT License
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31 add kwargs to chempropneuralfp init
#32
c-w-feldmann
closed
2 months ago
0
Add kwargs to ChempropNeuralFP.__init__
#31
c-w-feldmann
closed
2 months ago
0
Enhance github actions trigger
#30
c-w-feldmann
closed
2 months ago
0
27 extend to more fingerprints
#29
c-w-feldmann
closed
2 months ago
0
The option 'deep' in the method get_params triggers a different behaviour than sklearns implementation.
#28
c-w-feldmann
opened
2 months ago
0
Extend to more fingerprints
#27
c-w-feldmann
closed
2 months ago
0
numpy 2.0.0 is not compatible
#26
c-w-feldmann
closed
1 month ago
2
Allow to trigger pipelines manually
#25
c-w-feldmann
closed
2 months ago
0
Re-Add fingerprint matrix generation in notebook 01
#24
JochenSiegWork
closed
1 month ago
1
RAM issue in MolToDescriptorPipelineElement when standardizer not None
#23
JochenSiegWork
opened
2 months ago
0
More input validation for Pipeline.fit_transform etc.
#22
JochenSiegWork
opened
2 months ago
0
Uncertainty
#21
c-w-feldmann
opened
2 months ago
0
Fix scorer sign error
#20
JenniferHem
closed
2 months ago
0
Add stacked Piplines
#19
c-w-feldmann
opened
2 months ago
0
Allow for multiple input columns
#18
c-w-feldmann
opened
2 months ago
0
Support for Descriptors from models
#17
c-w-feldmann
opened
2 months ago
0
Refactor _fit of Pipeline
#16
c-w-feldmann
opened
2 months ago
0
add new explainability module
#15
JochenSiegWork
closed
2 months ago
0
utils: add own _print_elapsed_time
#14
JochenSiegWork
closed
3 months ago
0
Refactor inorganics filter
#13
c-w-feldmann
closed
3 months ago
0
Update docsig settings
#12
c-w-feldmann
closed
3 months ago
0
mol2rdkit_phys_chem: make failure on any error optional
#11
JochenSiegWork
closed
3 months ago
0
Add inorganic filter
#10
c-w-feldmann
closed
3 months ago
0
Add required sklearn features for chemprop
#9
c-w-feldmann
closed
3 months ago
0
linting: adapt to new docsig requirements
#8
JochenSiegWork
closed
3 months ago
0
Adapt to new docsig formatting
#7
JochenSiegWork
closed
3 months ago
0
tests: delete unused dir
#6
JochenSiegWork
closed
3 months ago
0
Add pl lightning params
#5
c-w-feldmann
closed
3 months ago
0
additional example ?
#4
Nick-Mul
closed
4 months ago
2
adapt to chemprop 2.0.0 structure and implement remaining predictors
#3
c-w-feldmann
closed
4 months ago
0
Code analysis GitHub actions
#2
c-w-feldmann
closed
4 months ago
0
fix docstrings to new docsig requirements
#1
c-w-feldmann
closed
4 months ago
0
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