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Xundrug
/
MolGpKa
The graph-convolutional neural network for pka prediction
MIT License
61
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25
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API access not working
#16
Greacusje
opened
4 months ago
1
GREAT WORK!!!
#15
KefunHuang
closed
2 months ago
2
Webserver
#14
ricardojdgferreira
opened
7 months ago
0
Docker image mentioned
#13
DocMinus
closed
8 months ago
0
Retraining model - how to get acid and base models?
#12
jeremycheminf
closed
8 months ago
4
Install issues - incompatible version?
#11
DocMinus
closed
9 months ago
1
Atom index reports hydrogen atom instead of reaction center for acids
#10
lkshiel
opened
10 months ago
1
Code only works when working in the ./MolGpKa/src directory
#9
lkshiel
opened
10 months ago
2
Inconsistency between the prediction using Github version and the webserver
#8
wenchangzhou-qtx
opened
1 year ago
0
Scaling GPU performance
#7
RobinPoelmans
opened
1 year ago
0
Atom indexing
#6
kavi9030
opened
1 year ago
1
Writing output as smiles or SDF
#5
Sagar-Gore
opened
2 years ago
3
What do the predict Pka output?
#4
YojanaGadiya
closed
2 years ago
1
added environment.yml
#3
pykao
closed
2 years ago
0
Missing tetrazole acidic nitrogen SMARTS pattern
#2
rubbs14
opened
2 years ago
1
Sharing the dataset used to train MolGpKa
#1
pykao
closed
2 years ago
1