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basf
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MolPipeline
MIT License
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Use `SparseBitVect` to construct `csr_matrix`
#54
c-w-feldmann
opened
1 week ago
0
45 tests use old fingerprint method (part 2)
#53
c-w-feldmann
closed
1 week ago
0
Allowing to use `Memory` in `Pipeline`
#52
c-w-feldmann
opened
2 weeks ago
1
`Pipeline` does fails when setting `memory`
#51
c-w-feldmann
opened
2 weeks ago
1
notebooks: beautify advanced_02
#50
JochenSiegWork
closed
2 weeks ago
0
Block logs for physchem descriptors
#49
c-w-feldmann
closed
3 weeks ago
1
remove pandas version fix
#48
c-w-feldmann
closed
3 weeks ago
0
Remove pandas pin in tests
#47
c-w-feldmann
closed
3 weeks ago
0
Update tests to use FingerprintGenerator
#46
c-w-feldmann
closed
3 weeks ago
0
Tests use old Fingerprint method
#45
c-w-feldmann
closed
3 weeks ago
0
explainability: new module
#44
JochenSiegWork
opened
3 weeks ago
0
requirements_chemprop.txt: fix stable chemprop version
#43
JochenSiegWork
closed
3 weeks ago
0
Remove upper bound for RDKit
#42
c-w-feldmann
closed
3 weeks ago
0
Remove restriction for RDKit versoin
#41
c-w-feldmann
closed
3 weeks ago
0
.github: add test coverage with threshold
#40
JochenSiegWork
closed
3 weeks ago
0
fix rdkit and chemprop to last functioning versions
#39
c-w-feldmann
closed
3 weeks ago
0
Pin versions to stable requirements
#38
c-w-feldmann
closed
3 weeks ago
0
Fix: moltochemprop not compatible with chemprop 2.0.3
#37
c-w-feldmann
closed
3 weeks ago
0
MolToChemprop not compatible with chemprop 2.0.3
#36
c-w-feldmann
closed
3 weeks ago
0
Notebook changes
#35
JochenSiegWork
closed
2 weeks ago
0
Explainability
#34
JochenSiegWork
closed
3 weeks ago
0
utils/mol2concatinated_vector: changes for xai
#33
JochenSiegWork
closed
3 weeks ago
1
31 add kwargs to chempropneuralfp init
#32
c-w-feldmann
closed
1 month ago
0
Add kwargs to ChempropNeuralFP.__init__
#31
c-w-feldmann
closed
1 month ago
0
Enhance github actions trigger
#30
c-w-feldmann
closed
3 weeks ago
0
27 extend to more fingerprints
#29
c-w-feldmann
closed
1 month ago
0
The option 'deep' in the method get_params triggers a different behaviour than sklearns implementation.
#28
c-w-feldmann
opened
1 month ago
0
Extend to more fingerprints
#27
c-w-feldmann
closed
1 month ago
0
numpy 2.0.0 is not compatible
#26
c-w-feldmann
opened
1 month ago
1
Allow to trigger pipelines manually
#25
c-w-feldmann
closed
3 weeks ago
0
Re-Add fingerprint matrix generation in notebook 01
#24
JochenSiegWork
closed
2 weeks ago
1
RAM issue in MolToDescriptorPipelineElement when standardizer not None
#23
JochenSiegWork
opened
1 month ago
0
More input validation for Pipeline.fit_transform etc.
#22
JochenSiegWork
opened
1 month ago
0
Uncertainty
#21
c-w-feldmann
opened
1 month ago
0
Fix scorer sign error
#20
JenniferHem
closed
1 month ago
0
Add stacked Piplines
#19
c-w-feldmann
opened
1 month ago
0
Allow for multiple input columns
#18
c-w-feldmann
opened
1 month ago
0
Support for Descriptors from models
#17
c-w-feldmann
opened
1 month ago
0
Refactor _fit of Pipeline
#16
c-w-feldmann
opened
1 month ago
0
add new explainability module
#15
JochenSiegWork
closed
3 weeks ago
0
utils: add own _print_elapsed_time
#14
JochenSiegWork
closed
2 months ago
0
Refactor inorganics filter
#13
c-w-feldmann
closed
2 months ago
0
Update docsig settings
#12
c-w-feldmann
closed
2 months ago
0
mol2rdkit_phys_chem: make failure on any error optional
#11
JochenSiegWork
closed
2 months ago
0
Add inorganic filter
#10
c-w-feldmann
closed
2 months ago
0
Add required sklearn features for chemprop
#9
c-w-feldmann
closed
2 months ago
0
linting: adapt to new docsig requirements
#8
JochenSiegWork
closed
2 months ago
0
Adapt to new docsig formatting
#7
JochenSiegWork
closed
2 months ago
0
tests: delete unused dir
#6
JochenSiegWork
closed
2 months ago
0
Add pl lightning params
#5
c-w-feldmann
closed
2 months ago
0
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