adjusting to rdkit fp generator changes#54

Merged

EBjerrum merged 26 commits intomainfrom 41_adjusting_to_rdkit_fp_generator_changes

Nov 24, 2024

+12,979-2,351

Commits on Sep 13, 2024

adapting to new rdkit fingerprint generators.
RiesBen
committed

Commits on Sep 14, 2024

Deprecations warnings in transformers: raise->prints
RiesBen
committed
minor class property fixes, most test wun now. Need to look into cloning and pickling.
RiesBen
committed

Commits on Sep 16, 2024

fixes for bugs
RiesBen
committed

Commits on Oct 26, 2024

updated readmes
Esben Jannik Bjerrum
committed

Commits on Nov 14, 2024

Commits on Nov 15, 2024

Commits on Nov 22, 2024

Merge pull request #43 from RiesBen/41_adjusting_to_rdkit_fp_generator_changes
EBjerrum
authored
Preparing file split
Esben Jannik Bjerrum
committed
Split fingerprint file into smaller for better overview
Esben Jannik Bjerrum
committed
Refactored the baseclasses for more logical inheritance for the two abstract classes
Esben Jannik Bjerrum
committed
Updated child classes to honor the safe_inference_mode
Esben Jannik Bjerrum
committed
working prototype for the soft transition to generator classes with proper deprecation warnings. Only implemented in the MorganFP so far
Esben Jannik Bjerrum
committed

Commits on Nov 24, 2024

Minor fixes in baseclasses
Esben Jannik Bjerrum
committed
Fixed exotic types
Esben Jannik Bjerrum
committed
Fixed test to use new baseclass
Esben Jannik Bjerrum
committed
Fixed the tests to move from classic to generator for morgan. Not the most flexible testing setup tbh
Esben Jannik Bjerrum
committed
Minor changes to tests
Esben Jannik Bjerrum
committed
Updated test to reflect change to generator subclasses
Esben Jannik Bjerrum
committed
updated gitignore
Esben Jannik Bjerrum
committed
Fixed some issues that created deprecation warnings. All tests passes, and only warnings from dependencies
Esben Jannik Bjerrum
committed
Deleted the generator and classic temporary classes and updated tests
Esben Jannik Bjerrum
committed
Updated and reran notebooks
Esben Jannik Bjerrum
committed