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hyper-dti

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add hyperpcm model checkpoint
87396fa

emmas96 commited on

temporary checkpoint
36f6799

knfn081 commited on

add cddd embeddings of lenselink compounds
ca7861a

emmas96 commited on

add seqvec embeddings of train targets
1607528

emmas96 commited on

add seqvec embeddings of test targets
72de1c5

knfn081 commited on

develop working retrieval app for pre-defined target
6a624f6

knfn081 commited on

add lenselink retrieval dataset
e3bf276

emmas96 commited on

Create dataset.py
065c4cc

emmas96 commited on

Update app.py
71914fa

emmas96 commited on

Update app.py
f02c033

emmas96 commited on

Update requirements.txt
9dfcfbe

emmas96 commited on

relax rdkit version requirement
3e511ab

emmas96 commited on

Update requirements.txt
3829522

emmas96 commited on

Update app.py
490595c

emmas96 commited on

Update requirements.txt
f334b14

emmas96 commited on

revert temporary print of protein embedding
d1491c7

emmas96 commited on

temporary write SeqVec emb
2800f58

emmas96 commited on

simplify functionality
1c4e31a

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add references
1182013

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include example protein structure without prediction
4f1ea03

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upload example protein structure
52833bb

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indentation
7a60b00

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revert esm structure prediction
daeb1af

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change figure path
2f247b2

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delete
8cfbd33

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delete
00cf546

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delete
25a53ab

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delete
e3b08a5

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delete
08d88ea

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delete temporary file
8eaaf59

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move figures
075e9bd

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make figures folder
fb58ec6

emmas96 commited on

new attempt at displaying protein
1753f35

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final touches to dummy functionalities
601b6c8

emmas96 commited on

update quality of overview figure
65ed60c

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small bugs
9574464

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reformulate
818c6db

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bug
3bd2944

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reformulations
b318bc6

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indentation bug
4011e18

emmas96 commited on

add warnings and progress bars
499faaf

emmas96 commited on

repeat dummy smiles in retrieval
483853f

emmas96 commited on

temporarily simplify protein encoding
2d2e3fe

emmas96 commited on

bug in retrieval
51218b3

emmas96 commited on

running versus finished encoder illustrations
3c1a27d

emmas96 commited on

update illustrations of respective encoders
65c318c

emmas96 commited on

illustrate molecule encoder
99a9694

emmas96 commited on

illustrate protein encoder
75506e0

emmas96 commited on

update hyperpcm overview figure
9de877c

emmas96 commited on

update interface to choose target in retrieval
94a9538

emmas96 commited on