Inchitomol #86
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Inchitomol #86
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frederik-sandfort1
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JochenSiegWork and
c-w-feldmann
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JochenSiegWork
JochenSiegWork
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Sep 20, 2024
* fix molsanitize exception error catching * linting * isort on other stuff * add inchitomol element
JochenSiegWork
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Sep 23, 2024
* mol2morgan_fingerprint: remove deprecated fp function
- Remove AllChem.GetMorganFingerprintAsBitVect
from the code because it is deprecated.
- Add a test to ensure the bit2atom mapping works
as intended.
* Error handling sanitize bug (#85)
* fix molsanitize exception error catching
* linting
* isort on other stuff
* Inchitomol (#86)
* fix molsanitize exception error catching
* linting
* isort on other stuff
* add inchitomol element
* Add `--check-only` flag to isort (#88)
* docu: update readme, add image, add feature calc notebook (#90)
* 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
* add counted fps to test
---------
Co-authored-by: frederik-sandfort1 <[email protected]>
Co-authored-by: Christian W. Feldmann <[email protected]>
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Closes #84.