jglaser/binding_affinity

parse contact matrices from PDBbind and store in chunks

remove hack

fix version number

eliminate index

convert dtype to float32

update notebooks

update datasets

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

update predictions for D-COID and deepcoy/DEKOIS

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