Commits

Commits on Jan 8, 2023

Merge pull request #36 from mayrf/update-pytorch-version
mayrf
committedJan 8, 2023
Update pytorch version to 1.13.1
Fritz Mayr
committedJan 8, 2023

Commits on Mar 25, 2022

Merge pull request #31 from mayrf/finalize_publication
wiederm
committedMar 25, 2022

Commits on Mar 23, 2022

Corrections in README.md
mayrf
committedMar 23, 2022
Clarified license issue in README.md
mayrf
committedMar 23, 2022

Commits on Mar 10, 2022

moving trained models to folder
wiederm
committedMar 10, 2022
use models without epik in query objecty
wiederm
committedMar 10, 2022
adding best models for training without epik data
wiederm
committedMar 10, 2022

Commits on Feb 25, 2022

all tests are passing
wiederm
committedFeb 25, 2022
skip tests that require pretrained model
wiederm
committedFeb 25, 2022
skip tests that require pretrained model
wiederm
committedFeb 25, 2022
remove trained models
wiederm
committedFeb 25, 2022

Commits on Feb 16, 2022

Adding link to colab notebook deposited in repo
wiederm
committedFeb 16, 2022
Created using Colaboratory
wiederm
committedFeb 16, 2022

Commits on Feb 2, 2022

Update README.md
wiederm
committedFeb 2, 2022

Commits on Jan 18, 2022

moving import in draw function
wiederm
committedJan 18, 2022
adding ipython
wiederm
committedJan 18, 2022
write png file if filename is passed
wiederm
committedJan 18, 2022
Draw.MolsToGridImage behavs differently depending on its environment
wiederm
committedJan 18, 2022
test_env.yaml updated
Fritz Mayr
committedJan 18, 2022

Commits on Jan 17, 2022

output of draw_pka_reaction beautified
Fritz Mayr
committedJan 17, 2022
updating licence and copyright
wiederm
committedJan 17, 2022
Update README.md
wiederm
committedJan 17, 2022
Merge pull request #30 from mayrf/consensus-estimate
wiederm
committedJan 17, 2022
adding stddev to plotting
wiederm
committedJan 17, 2022
adding logger
wiederm
committedJan 17, 2022
update tests
wiederm
committedJan 17, 2022
removiung attention pooling print
wiederm
committedJan 17, 2022
update models
wiederm
committedJan 17, 2022

Commits on Jan 16, 2022

stat.py deleted
Fritz Mayr
committedJan 16, 2022

Commits on Jan 14, 2022

updating notebook
wiederm
committedJan 14, 2022
finishing tests
wiederm
committedJan 14, 2022
updating drawing code
wiederm
committedJan 14, 2022
docstrings in data.py completed
Fritz Mayr
committedJan 14, 2022
docstrings to data.py added
Fritz Mayr
committedJan 14, 2022