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arneschneuing
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DiffSBDD
A Euclidean diffusion model for structure-based drug design.
MIT License
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add evoluationary algorithum
#45
cch1999
closed
2 months ago
0
Why used different methods to calculate loss-t for training and validation?
#44
Yuhan-Fei
opened
3 months ago
0
Scaffold Hopping
#43
sirine90
opened
10 months ago
1
evolutionary algorithm
#42
TommyBiomodellingAU
opened
10 months ago
0
Segmentation fault when running the program
#41
TommyBiomodellingAU
opened
11 months ago
0
High CUDA memory usage while generating ligands
#40
CADDfarmer
opened
11 months ago
0
Issue running full atom joint model
#39
amitkadan
opened
1 year ago
0
Error in Colab - "from lightning_modules import LigandPocketDDPM"
#38
evancollins1
closed
1 year ago
1
error while running generate_ligands.py
#37
MachineGUN001
opened
1 year ago
0
Which part did you update?
#36
msako82
opened
1 year ago
0
Reproducing the paper's result
#35
minju-hits
opened
1 year ago
0
Why the performance of the latest vesion of DiffSBDD improves so much?
#34
wadx2019
opened
1 year ago
0
how to implement scaffold hopping/elaboration and fragment growing/merging Case?
#33
berlinliumingfei
closed
1 year ago
13
The file size_distribution.npy is not available in your repository. Could you please upload this file?
#32
mathfirst
closed
1 year ago
1
Data preprocessing with coarse graining does not seem to work
#31
stratisMarkou
opened
1 year ago
1
Override global `dataset_info` properties when processing CrossDock using only Ca atoms
#30
amorehead
opened
1 year ago
0
Openbabel error
#29
githubrudramani
opened
1 year ago
2
Error occurs at Line 146 of get_edges()
#28
mathfirst
opened
1 year ago
5
Code Issue
#27
githubrudramani
opened
1 year ago
0
DDIM sampling
#26
mathfirst
opened
1 year ago
0
How to sample mols on all pockets of the test set of Crossdocked dataset?
#25
mathfirst
opened
1 year ago
7
The meaning of auxiliary_loss
#24
pearl-rabbit
closed
1 year ago
1
Segmentation fault when running generate_ligands.py
#23
RobinPoelmans
opened
1 year ago
0
Error runtime
#22
amarye
closed
1 year ago
3
how to get the right reference_ligand info
#21
MachineGUN001
closed
1 year ago
2
About wandb
#20
pearl-rabbit
closed
1 year ago
2
Result Problem
#19
PikaQiu520521
opened
1 year ago
13
process_ Crosslock.py data preprocessing failed
#18
pearl-rabbit
closed
1 year ago
5
Error when running generate_ligands.py
#17
Shredderroy
opened
1 year ago
2
Predicted Ligands are not chemically realistic?!?
#16
ghost
closed
1 year ago
1
Checkpoints
#15
YaelZiv
closed
1 year ago
1
GPU memory requirement for training
#14
ChenShengsGitHub
closed
1 year ago
2
Can't metrics
#13
PikaQiu520521
closed
1 year ago
3
Data preparation failed in Colab
#12
rwbfd
closed
1 year ago
3
Problem with CoLab notebook
#11
drc007
closed
1 year ago
3
Question about gradient flow during training
#10
amorehead
closed
1 year ago
1
Clarification on value of `connectivity_thresh`
#9
amorehead
closed
1 year ago
1
Config files for training publication models
#8
Dunni3
closed
1 year ago
2
cuda memory usage
#7
BL-Lac149597870
closed
1 year ago
2
The initial ligand part
#6
1121091694
closed
1 year ago
1
Problem on process_bindingmoad.py
#5
lianghsun
closed
1 year ago
1
Runerror: Dimensional mismatch
#4
WoohyunSonTMS
closed
1 year ago
4
problem on 'config.yml'
#3
prophet-Fang
closed
1 year ago
6
Error when running the process_crossdock.py
#2
WoohyunSonTMS
closed
1 year ago
8
problem on preprocessing crossdock
#1
EDAPINENUT
closed
1 year ago
1