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OptiMaL-PSE-Lab
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DeepDock
Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules
MIT License
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Is there any method to specify binding site in script?
#23
JeongSooNa
opened
9 months ago
0
MSMS error
#22
amarye
opened
1 year ago
1
great work, do you have any plan to update?
#21
sightsIndeep
opened
1 year ago
1
batch_size ->8, then show the error:
#20
sightsIndeep
closed
1 year ago
0
how to represent the ligand as a vector of the Euler angles, the relative position of the ligand?
#19
leaves520
closed
1 year ago
0
What is the purpose of sanitize and cleanupSubstructures in RDkit function?
#18
lkqnaruto
opened
1 year ago
0
libcusparse issue
#17
amarye
opened
1 year ago
0
dataset download issue
#16
HBioquant
closed
1 year ago
1
Constant additive term in MDN
#15
pmorerio
opened
1 year ago
1
Wrong RMSD calculation?
#14
lkfo415579
opened
2 years ago
2
Screening power does not match
#13
jwubz123
opened
2 years ago
0
Error when using another Ligand
#12
nohandsomewujun
opened
2 years ago
2
Ply Files
#11
paulo308
opened
2 years ago
0
Large Scale Screening
#10
paulo308
opened
2 years ago
0
Model Retraining
#9
paulo308
opened
2 years ago
1
how to gennerate ply file?
#8
hotwa
closed
2 years ago
1
GPU utilization is very low
#7
niuyixuan
closed
2 years ago
1
installation and examples
#6
mbatgh
opened
2 years ago
1
Dataload error while running training_DeepDock.ipynb
#5
Nanco-L
opened
2 years ago
1
Charge file not generated/found
#4
JSLJ23
opened
2 years ago
2
Unable to load data for training example
#3
JSLJ23
opened
2 years ago
2
About screening power calculation
#2
ChifengWoo
closed
2 years ago
1
Error while building docker container
#1
sdecesco
closed
2 years ago
6