mol2morgan_fingerprint: remove deprecated fp function #83
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- Remove AllChem.GetMorganFingerprintAsBitVect
from the code because it is deprecated.
- Add a test to ensure the bit2atom mapping works
as intended.
JochenSiegWork
commented
Sep 9, 2024
c-w-feldmann
requested changes
Sep 18, 2024
tests/test_elements/test_mol2any/test_mol2morgan_fingerprint.py
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tests/test_elements/test_mol2any/test_mol2morgan_fingerprint.py
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* fix molsanitize exception error catching * linting * isort on other stuff
* fix molsanitize exception error catching * linting * isort on other stuff * add inchitomol element
* docu: update readme, add image, add feature calc notebook * readme: add feature calculation example * readme: add published Molpipeline paper link * notebooks: add header to feature calculation
c-w-feldmann
approved these changes
Sep 23, 2024
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Fixes #78
from the code because it is deprecated.
as intended.