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binding_affinity

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binding_affinity

Commit History

parse contact matrices from PDBbind and store in chunks

11e49b7

jglaser commited on Mar 12, 2022

remove hack

8ffbe2c

jglaser commited on Feb 20, 2022

fix version number

1c3a7be

jglaser commited on Feb 20, 2022

eliminate index

94c9517

jglaser commited on Feb 20, 2022

convert dtype to float32

5a93178

jglaser commited on Feb 20, 2022

update notebooks

75e835a

jglaser commited on Feb 6, 2022

update datasets

36e04be

jglaser commited on Feb 6, 2022

fix typo

8f150cc

jglaser commited on Jan 30, 2022

add covalent inhibitors split

7aad16b

jglaser commited on Jan 30, 2022

add dataset with maximum sequence length 512

fd1b48a

jglaser commited on Nov 26, 2021

really remove all KRAS proteins

7fffd73

jglaser commited on Nov 23, 2021

fix skip download feature

5680ee8

jglaser commited on Nov 21, 2021

enable offline mode

88fe72c

jglaser commited on Nov 21, 2021

fix dataset loading script

db83314

jglaser commited on Nov 21, 2021

add to README

a18b94f

jglaser commited on Nov 19, 2021

update README

a6bc330

jglaser commited on Nov 19, 2021

update to most recent DBs, add split without KRAS

558c2c3

jglaser commited on Nov 19, 2021

add IC50 values back

d7c19d0

jglaser commited on Jul 8, 2021

update dataset to only inclulde Ki/Kd (but not IC50/EC50)

fad2eb6

jglaser commited on Jul 7, 2021

make smiles canonical

9737168

jglaser commited on Jul 5, 2021

update deepcoy DUDE predictions

91dc8a9

jglaser commited on Jul 4, 2021

update predictions for D-COID and deepcoy/DEKOIS

c066e7c

jglaser commited on Jul 2, 2021

update .gitattributes

3b0188e

jglaser commited on Jun 29, 2021

add deepcoy DEKOIS and DUDE predictions

fe94b5c

jglaser commited on Jun 29, 2021

add RF2 scoring for testing

0a05de5

jglaser commited on Jun 28, 2021

add D-COID data set

d802ce7

jglaser commited on Jun 25, 2021

update predictions

acf20bc

jglaser commited on Jun 25, 2021

add DUDE predictions

87404f2

jglaser commited on Jun 24, 2021

split DUD-E into smaller partitions

7e5a878

jglaser commited on Jun 24, 2021

repartition DUD-E data

8a87fcb

jglaser commited on Jun 24, 2021

add dude processing scripts

8c24393

jglaser commited on Jun 24, 2021

add DUDE test data set

c3db9b7

jglaser commited on Jun 24, 2021

add slurm scripts

347e64c

jglaser commited on Jun 24, 2021

update notebooks

f880234

jglaser commited on Jun 24, 2021

update loader script

220c3d6

jglaser commited on May 27, 2021

normalize affinities

85bd2ca

jglaser commited on May 27, 2021