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MorganCThomas
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MolScore
An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design
MIT License
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24
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initial move away from dependency on SMILES
#65
MorganCThomas
opened
5 days ago
0
Increased benchmark metric efficiency
#64
MorganCThomas
closed
2 weeks ago
0
Remove dependency on SMILES representation to accommodate any given representation
#63
MorganCThomas
opened
2 weeks ago
0
v1.8.2
#62
MorganCThomas
closed
3 weeks ago
0
General devel
#61
marcellocostamagna
closed
1 month ago
0
Added tutorial information
#60
MorganCThomas
closed
2 months ago
0
Develop
#59
MorganCThomas
closed
2 months ago
1
RAScore environment installation error
#58
Tonylac77
closed
2 months ago
1
Develop
#57
MorganCThomas
closed
3 months ago
0
Develop
#56
MorganCThomas
closed
3 months ago
0
Develop
#55
MorganCThomas
closed
3 months ago
0
Issue with `GetMetrics()` function
#54
wvirany
closed
3 months ago
0
how to specify rdock together with dask?
#53
wenchangzhou-qtx
closed
5 months ago
3
Curriculum
#52
MorganCThomas
closed
5 months ago
0
Develop
#51
MorganCThomas
closed
5 months ago
0
add MolSkill
#50
MorganCThomas
closed
5 months ago
0
MolOpt with DF configs
#49
MorganCThomas
closed
5 months ago
0
Some GuacaMol oracles do not match GuacaMol's implementation
#48
AustinT
opened
5 months ago
0
Draft: align MolOpt functions with GuacaMol implementation
#47
AustinT
opened
5 months ago
0
Develop
#46
MorganCThomas
closed
6 months ago
0
Bug in scaffold hop task from PMO benchmark
#45
MorganCThomas
opened
6 months ago
0
Tutorial does not include `output_dir` argument.
#44
AustinT
closed
6 months ago
4
Develop
#43
MorganCThomas
closed
7 months ago
0
Formatting and Documentation
#42
MorganCThomas
closed
7 months ago
0
Improve packaging
#41
MorganCThomas
closed
7 months ago
0
Develop
#40
MorganCThomas
closed
7 months ago
0
v1.3
#39
MorganCThomas
closed
7 months ago
0
Develop
#38
MorganCThomas
closed
8 months ago
0
Exception: You need to install rdkit and its dependencies.
#37
cankobanz
closed
10 months ago
1
New scoring functions
#36
MorganCThomas
closed
12 months ago
0
Hw to actually run MolScore?
#35
Evert-Homan
closed
1 year ago
1
ResolvePackageNotFound: - smina=2017.11.9
#34
Evert-Homan
closed
1 year ago
1
updating conda environments
#33
MorganCThomas
closed
2 years ago
0
forgot to add images
#32
MorganCThomas
closed
2 years ago
0
Develop
#31
MorganCThomas
closed
2 years ago
0
fix typo: 3 spaces instead of 2 in modify_glide_in
#30
MorganCThomas
closed
3 years ago
0
No error message, but Glide score seems not updating the model?
#29
charlesxu90
closed
3 years ago
8
What is the difference between MolScore and DockStream?
#28
xuzhang5788
closed
3 years ago
2
errors when I $ streamlit run molscore/config_generator.py
#27
xuzhang5788
closed
3 years ago
10
Master
#26
MorganCThomas
closed
3 years ago
0
Master
#25
MorganCThomas
closed
3 years ago
0
Master
#24
MorganCThomas
closed
3 years ago
0
Master
#23
MorganCThomas
closed
3 years ago
0
Master
#22
MorganCThomas
closed
3 years ago
0
Merge pull request #20 from MorganCThomas/main
#21
MorganCThomas
closed
3 years ago
0
Update readme
#20
MorganCThomas
closed
3 years ago
0
describe how to integrate a new scoring function
#19
MorganCThomas
closed
3 years ago
0
fix mol reading in dash utils
#18
MorganCThomas
closed
3 years ago
0
create directory if not present
#17
MorganCThomas
closed
3 years ago
0
return absolute path
#16
MorganCThomas
closed
3 years ago
0
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