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MolecularAI
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REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Apache License 2.0
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KeyError: 'num_refs' in Sample jupyter notebook
#76
nizamibilal
closed
15 hours ago
1
TL libinvent
#75
shalkya
closed
1 week ago
3
Sample Demo Failed
#73
Nickspizza001
closed
2 weeks ago
1
Unable to install specific commit using pip
#72
ankitskvmdam
opened
2 weeks ago
4
a problem in notebooks/Reinvent_TLRL.py
#70
20km-shimakaze
closed
3 weeks ago
1
question: multitask chemprop model for scoring?
#68
cooperstergisjamieson
closed
3 weeks ago
4
ImportError: libcudnn.so.8: cannot open shared object file: No such file or directory
#67
Evert-Homan
closed
3 weeks ago
4
TL: pytorch warning about optimizer and lr step
#66
matter-it-does
closed
2 weeks ago
4
Some questions about transfer_learning.toml
#65
wangshuz
closed
2 weeks ago
6
How to train LinkerInvent's prior model using my own data
#63
Bruce410526
closed
2 weeks ago
3
Failed to find the pandas get_adjustment() function to patch
#62
20km-shimakaze
closed
3 weeks ago
1
the error of Mol2Mol method in Version 4.3.5
#61
MachineGUN001
closed
3 weeks ago
11
set_default_device are not available in torch 1.x
#60
iwatobipen
closed
1 month ago
2
Error Running Mol2Mol on Windows 11
#59
christos-efthymiou
closed
3 weeks ago
5
The error about scoring_components_example.toml
#58
wangshuz
closed
1 month ago
3
Add requirements-macOS.lock
#57
sha256feng
closed
1 month ago
1
Tanimoto Distance (Version 4.2.6)
#56
AKris95
closed
1 month ago
6
hidden dependency descriptastorus gone from release 4.2.6
#55
j3mdamas
closed
1 month ago
2
OSError: No valid entries are present in the supplied file
#54
lz2021211161
closed
1 month ago
5
Output csv file header documentation
#53
JaktensTid
closed
1 month ago
4
MatchingSubstructure
#52
indazole
closed
1 month ago
1
Can't execute REINVENT4: priors doesn't exists
#51
SSHS-Han
closed
1 month ago
3
Forced scaffold generation
#50
WoutVanEynde
closed
1 month ago
3
Some questions in using SAScore component
#49
luo-yujiang
closed
1 month ago
1
SyntaxError: invalid syntax for version 4.2.5
#48
MachineGUN001
closed
2 months ago
4
Invalid token while using Inception
#46
Horizon371
closed
1 month ago
6
Qptuna models
#45
WoutVanEynde
closed
2 months ago
4
How to run Reinvent4 to generate molecules after the Reinforcement learning finished?
#44
JaktensTid
closed
1 month ago
3
KeyError: 'agent'
#43
Haomiaowu
closed
2 months ago
1
Py4JJavaError
#42
croqquettes02
closed
1 month ago
7
Enhancements to LinkInvent: enable single warhead with two attachment points for macrocycle sampling.
#41
zpeng2003bht
closed
1 month ago
1
Token filters
#40
Apl0x
closed
2 months ago
1
Reinvent4 + DockStream Reinforcement learning example from repository hangs
#39
JaktensTid
closed
2 months ago
1
How to apply Link-INVENT to PROTAC design
#38
kong0706
closed
2 months ago
2
"invalid" smiles in input files
#37
Apl0x
closed
2 months ago
4
How to adapt Reinvent 3.2 Reinforcement learning example to Reinvent 4?
#36
JaktensTid
closed
2 months ago
1
LinkInvent's Transfer Learning
#35
kong0706
closed
2 months ago
5
Experiments with Jan H. Jensen's graph-based genetic algorithm (GB_GA)
#34
halx
closed
2 months ago
1
Train a new prior from scratch
#33
Gromax13
closed
2 months ago
10
Dockstream failling to run due to SMILES parsing.
#32
Apl0x
closed
2 months ago
16
TypeError in Reinforcement learning example
#31
nizamibilal
closed
2 months ago
2
How to contact the first author of Libinvent?
#30
reni8911
closed
2 months ago
0
Reinforcement learning with only MatchingSubstructure in the scoring component.
#29
Apl0x
closed
2 months ago
2
Can we design small peptide using Reinvent
#28
arvindsemwal20
closed
2 months ago
1
Mistake in Support/run-predict.py
#27
Apl0x
closed
2 months ago
1
How to submit issue about Lib-INVENT at https://github.com/MolecularAI/Lib-INVENT
#26
reni8911
closed
2 months ago
6
How to create run a REINVENT4 using only a .pdb file?
#25
JaktensTid
closed
2 months ago
1
How to create the input file for LinkInvent and LibInvent
#24
surendraphd
closed
2 months ago
1
Issues running with ChemProp
#23
Apl0x
closed
2 months ago
23
ChemProp
#22
WoutVanEynde
closed
3 months ago
2
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