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coleygroup
/
molpal
active learning for accelerated high-throughput virtual screening
MIT License
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Fix sign of xi
#53
k-ujihara
opened
1 month ago
0
Reverse the sign of xi
#52
k-ujihara
closed
1 month ago
0
OOM Errors when running EnamineHTS_single_batch.ini on a machine with RTX3090
#51
WangyangBit
opened
4 months ago
0
[QUESTION]: How can I build a larger datasets than Enamine HTS?
#50
TH1052638958
opened
4 months ago
0
[QUESTION]: Small dataset for training
#49
varys50
opened
4 months ago
2
[QUESTION]: Basic MolPal usage
#48
Tonylac77
opened
1 year ago
0
[BUG]: Not compatible with the latest Ray/Pytorch-Lightning versions
#47
sunhwan
opened
1 year ago
1
fix typo in scripts/fingerprints.py file
#46
sunhwan
closed
1 year ago
0
[BUG]: unable to run molpal in docking objective
#45
BlankSama
opened
1 year ago
1
Ai4mat tutorial
#44
davidegraff
closed
1 year ago
0
add rdkit to config files
#43
davidegraff
closed
1 year ago
0
[QUESTION]: Are docking scores for 2.1 million member HTS Collection (“Enamine HTS”) against 4UNN PBB available?
#42
JSLJ23
closed
1 year ago
3
Feat/cli
#41
degraff-roivant
closed
1 year ago
0
Revision/dsp
#40
davidegraff
closed
2 years ago
0
[BUG]:
#39
coparks2012
opened
2 years ago
4
[QUESTION]: training dataloader is currently defined with shuffle=False. Is this intentional?
#38
coparks2012
closed
1 year ago
1
Bug/ray remotes
#37
degraff-roivant
closed
2 years ago
0
fix `curr_max` bug with too few scores
#36
degraff-roivant
closed
2 years ago
0
Feature/library pruning
#35
davidegraff
closed
2 years ago
0
Bug/too few scores
#34
degraff-roivant
closed
2 years ago
0
Molpal with glide
#33
likun1212
closed
2 years ago
2
how to handle tautomers?
#32
likun1212
closed
2 years ago
2
[QUESTION]:
#31
spalgit
closed
1 year ago
6
what's your take on random sampling?
#30
likun1212
closed
2 years ago
1
[QUESTION]: Recommended paramaters for molecule screen
#29
finlayiainmaclean
closed
1 year ago
1
fix deprecated pyscreener args
#28
davidegraff
closed
2 years ago
1
Iss/linting
#27
davidegraff
closed
2 years ago
0
remove deprecated virtual_screen args
#26
davidegraff
closed
2 years ago
0
molpal crush due to invalid smiles
#25
likun1212
closed
2 years ago
1
Feature/ray train update
#24
davidegraff
closed
2 years ago
0
can you please provide an example config file that use docking rather than lookup?
#23
likun1212
closed
2 years ago
1
test on in-house data, result is bad
#22
likun1212
closed
2 years ago
5
Fix/versioning
#21
davidegraff
closed
2 years ago
0
fix libraries script
#20
davidegraff
closed
2 years ago
0
bug in fingerprints.py
#19
likun1212
closed
2 years ago
0
Fingerprints not generating
#18
cgseitz
closed
2 years ago
3
docking for objectives
#17
fdaqin-v
closed
2 years ago
7
Y_pred.npy file
#16
albertma-evotec
closed
2 years ago
3
Bug in explorer
#15
rebirthjin
closed
2 years ago
14
unable to reproduce results
#14
albertma-evotec
closed
2 years ago
5
fixing some warnings
#13
davidegraff
closed
2 years ago
0
bump pytorch lightning version
#12
davidegraff
closed
2 years ago
0
MPN model error
#11
rebirthjin
closed
2 years ago
3
fix array input to `MPNN.train`
#10
davidegraff
closed
2 years ago
0
Multi-task MPNN target sizes do not match
#9
miquelduranfrigola
closed
2 years ago
4
distributed modelling and pyscreener v1 support
#8
davidegraff
closed
2 years ago
0
Refactor/ray sgd v2
#7
davidegraff
closed
2 years ago
0
Iss/lazy molecule pool
#6
davidegraff
closed
2 years ago
0
changing `calc` to `forward` and updating to pyscreener v2
#5
davidegraff
closed
2 years ago
0
encoder->featurizer and kw arg fix
#4
davidegraff
closed
2 years ago
0
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