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Author
2021-06-25
first revision
Christoph Helma
2021-03-20
manuscript update
Christoph Helma
2021-02-22
new scripts and files added
Christoph Helma
2021-02-22
more script consolidations
Christoph Helma
2021-02-18
further cleanup, detailled pa-predictions separated, text modified until results
Christoph Helma
2021-02-17
figures/tsne-padel.csv removed
Christoph Helma
2021-02-17
updated tensorflow cdk predictions, cdk properties added
Christoph Helma
2021-02-17
cleanup, scripts adjusted, improved figures
Christoph Helma
2021-02-10
new confusion matrix locations, PA prediction figures, pandoc-placetable ↵
Christoph Helma
removed, shell.nix updated, PA scripts updated, jupyter notebooks updated
2021-02-06
svm validation, tensorflow mp2d pa predictions, r results removed, cleanup
Christoph Helma
2021-01-23
updated tensorflow pa fingerprint predictions
Christoph Helma
2020-10-20
Mustache fixed
Christoph Helma
2020-10-19
PA prediction summary
Christoph Helma
2020-10-19
pdf build
Christoph Helma
2020-10-19
tensorflow PA predictions, updated tensorflow cv
Christoph Helma
2020-10-16
pdf generated
Christoph Helma
2020-10-16
ROC plot updated for readability
Christoph Helma
2020-10-10
pdf updated
Christoph Helma
2020-10-10
Makefile and scripts cleanup; lazar, R and tensorflow tables
Christoph Helma
2020-10-06
methods and results updated
Christoph Helma
2020-09-30
padel tsne diagram
Christoph Helma
2020-09-25
new tensorflow predictions, nix configuration, t-sne figure
Christoph Helma
2019-10-28
discussion, conclusion, abstract
Christoph Helma
2019-08-14
directory reorganization, evaluation scripts for R CVs
Christoph Helma