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basf / MolPipeline Public

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adapt to chemprop 2.0.0 structure and implement remaining predictors#3

Merged

c-w-feldmann merged 20 commits intomainbasf/MolPipeline:mainfrom implement_chemprop_regressionbasf/MolPipeline:implement_chemprop_regressionCopy head branch name to clipboard

Apr 25, 2024

+574-152

Conversation Commits20 (20)Checks Files changed

Commits

Commits on Apr 22, 2024

adapt to newest chemprop version + implement regressor
c-w-feldmann
committed
remove unused variable
c-w-feldmann
committed
add missing params to docstring
c-w-feldmann
committed
remove link to custom repo and use default repo instead
c-w-feldmann
committed

Commits on Apr 23, 2024

implement ChempropRegressor
c-w-feldmann
committed
improve docstring
c-w-feldmann
committed
add tests for chemprop
c-w-feldmann
committed
fix requirements
c-w-feldmann
committed
unify workflows
c-w-feldmann
committed
isort + black
c-w-feldmann
committed
improved logging
c-w-feldmann
committed
isort
c-w-feldmann
committed
update init
c-w-feldmann
committed
ignore no imports - false positive
c-w-feldmann
committed
forward kwargs
c-w-feldmann
committed
adapt to new chemprop output
c-w-feldmann
committed

Commits on Apr 25, 2024

implement tests for regession and classification
c-w-feldmann
committed
using try except -> pkgutil does not work with notebook
c-w-feldmann
committed
removing unnecessary code
c-w-feldmann
committed
implement remaining predictors
c-w-feldmann
committed

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