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samplchallenges
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SAMPL8
Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
https://samplchallenges.github.io
MIT License
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Updates to the labels of the formal charges in the titration curves. …
#55
aakankschit
closed
9 months ago
0
Update and revise/correct pKa macrostate analysis; correct performance statistics and analysis
#54
aakankschit
closed
1 year ago
1
Broken link in README.md
#53
nathanmlim
opened
1 year ago
0
Add 1.0 release/update changelog accordingly
#52
davidlmobley
closed
1 year ago
0
Adding in logD Analysis scripts, data and plots
#51
aakankschit
closed
2 years ago
2
Pka macrostate analysis
#50
aakankschit
closed
2 years ago
2
Add additional description of added experimental data
#49
davidlmobley
closed
2 years ago
0
Macrostate Analysis - Titration Curves
#48
aakankschit
closed
2 years ago
0
add pKa values measured with SiriusT3
#47
ntielker
closed
2 years ago
2
Add GDCC Gibb experimental publication/doi
#46
amezcum1
closed
2 years ago
0
Macrostate Analysis Update
#45
aakankschit
closed
2 years ago
1
Pka analysis
#44
aakankschit
closed
2 years ago
2
Add pKa analysis script (reading submissions only)
#43
dhimanray
closed
3 years ago
1
Update ranked status of Ulrich first submission (I'd missed an email)
#42
davidlmobley
closed
3 years ago
0
Add link to chemRxiv preprint
#41
davidlmobley
closed
3 years ago
0
pKa predictions from ChemAxon
#40
dhimanray
closed
3 years ago
2
Add logD experimental results
#39
davidlmobley
closed
3 years ago
0
What pH value for LogD challenge
#38
IamDavyG
closed
3 years ago
4
Adds additional post-challenge microstates and duplicate info from Dassault
#37
davidlmobley
closed
3 years ago
0
Update logD deadline
#36
davidlmobley
closed
3 years ago
0
Add pH of logD measurements
#35
davidlmobley
closed
3 years ago
0
Add pKa submissions and link for logD submission server
#34
davidlmobley
closed
3 years ago
0
Add experimental pKa data (no analysis yet)
#33
davidlmobley
closed
3 years ago
0
Add additional possible (optional) microstates provided by Dortmund
#32
davidlmobley
closed
3 years ago
2
The best way to describe unavailable values.
#31
xiki-tempula
closed
3 years ago
1
Add logD submission materials, links, etc.
#30
davidlmobley
closed
3 years ago
0
Update example logD submission format to be more complete
#29
davidlmobley
closed
3 years ago
0
The definition of RFE in the pKa challenge
#28
xiki-tempula
closed
3 years ago
2
Generate input files for non-neutral SAMPL8 microstates in mol2, sdf, and pdb file format
#27
bergazin
closed
3 years ago
1
logD example and template updated
#26
dhimanray
closed
3 years ago
0
Updates HG Analysis to include GDCC
#25
amezcum1
closed
3 years ago
1
Remove salts from SMILES strings
#24
davidlmobley
closed
3 years ago
0
Add SAMPL8 pKa challenge submission instructions and links
#23
davidlmobley
closed
3 years ago
0
Are QSPR/ML submissions accepted and if so, how should they be formatted?
#22
IamDavyG
closed
3 years ago
3
Update Miao submission by request
#21
davidlmobley
closed
3 years ago
0
Enumerate microstates and add submission templates
#20
bergazin
closed
3 years ago
0
Adds GDCC submissions for analysis
#19
davidlmobley
closed
3 years ago
1
Add Gibb experimental measurements file
#18
amezcum1
closed
3 years ago
0
Update README
#17
bergazin
closed
3 years ago
1
Add SAMPL8 SMILES
#16
bergazin
closed
3 years ago
1
Add details on GSK physical properties challenge
#15
davidlmobley
closed
3 years ago
0
Add info on GSK challenge
#14
davidlmobley
closed
3 years ago
0
Add GDCC submission instructions and template file
#13
amezcum1
closed
3 years ago
1
Remove duplicate image of guests
#12
amezcum1
closed
4 years ago
0
Updates Gibb data, CB8 experimental values, CB8 analysis, and relevant README
#11
amezcum1
closed
4 years ago
0
Add preliminary GDCC host-guest challenge files
#10
davidlmobley
closed
4 years ago
1
Add preliminary host-guest analysis for CB8
#9
amezcum1
closed
4 years ago
0
Include experimental data and literature link.
#8
amezcum1
closed
4 years ago
1
Add in HG submissions and some scripts
#7
davidlmobley
closed
4 years ago
0
[WIP] Add CB8 submissions, user map
#6
davidlmobley
closed
4 years ago
0
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