-
parse contact matrices from PDBbind and store in chunks
-
remove hack
-
fix version number
-
eliminate index
-
convert dtype to float32
and update notebooks
-
update notebooks
-
update datasets
prune rows with more than one target in bindingdb
-
fix typo
-
add covalent inhibitors split
-
add dataset with maximum sequence length 512
-
really remove all KRAS proteins
-
fix skip download feature
-
enable offline mode
-
fix dataset loading script
-
add to README
-
update README
-
update to most recent DBs, add split without KRAS
-
add IC50 values back
-
update dataset to only inclulde Ki/Kd (but not IC50/EC50)
-
make smiles canonical
-
update deepcoy DUDE predictions
use canonical SMILES
-
update predictions for D-COID and deepcoy/DEKOIS
SMILES are now canonical
-
update .gitattributes
-
add deepcoy DEKOIS and DUDE predictions
-
add RF2 scoring for testing
-
add D-COID data set
-
update predictions
-
add DUDE predictions
-
split DUD-E into smaller partitions
-
repartition DUD-E data
-
add dude processing scripts
-
add DUDE test data set
-
add slurm scripts
-
update notebooks
-
update loader script
-
normalize affinities
-
remove outliers
-
update requirements.txt
-
add label
-
update README
-
fix typo
-
fix formatting
-
amend README.md
-
fix features
-
use pyarrow
-
try fix download
-
try fix download
-
tweak script
-
use all data for training for now
-
try a different URL
