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jglaser
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binding_affinity

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molecules
chemistry
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2
binding_affinity

Commit History

parse contact matrices from PDBbind and store in chunks
11e49b7

jglaser commited on

remove hack
8ffbe2c

jglaser commited on

fix version number
1c3a7be

jglaser commited on

eliminate index
94c9517

jglaser commited on

convert dtype to float32
5a93178

jglaser commited on

update notebooks
75e835a

jglaser commited on

update datasets
36e04be

jglaser commited on

fix typo
8f150cc

jglaser commited on

add covalent inhibitors split
7aad16b

jglaser commited on

add dataset with maximum sequence length 512
fd1b48a

jglaser commited on

really remove all KRAS proteins
7fffd73

jglaser commited on

fix skip download feature
5680ee8

jglaser commited on

enable offline mode
88fe72c

jglaser commited on

fix dataset loading script
db83314

jglaser commited on

add to README
a18b94f

jglaser commited on

update README
a6bc330

jglaser commited on

update to most recent DBs, add split without KRAS
558c2c3

jglaser commited on

add IC50 values back
d7c19d0

jglaser commited on

update dataset to only inclulde Ki/Kd (but not IC50/EC50)
fad2eb6

jglaser commited on

make smiles canonical
9737168

jglaser commited on

update deepcoy DUDE predictions
91dc8a9

jglaser commited on

update predictions for D-COID and deepcoy/DEKOIS
c066e7c

jglaser commited on

update .gitattributes
3b0188e

jglaser commited on

add deepcoy DEKOIS and DUDE predictions
fe94b5c

jglaser commited on

add RF2 scoring for testing
0a05de5

jglaser commited on

add D-COID data set
d802ce7

jglaser commited on

update predictions
acf20bc

jglaser commited on

add DUDE predictions
87404f2

jglaser commited on

split DUD-E into smaller partitions
7e5a878

jglaser commited on