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samplchallenges
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SAMPL6
Challenge inputs, details, and results for the SAMPL6 series of challenges
https://samplchallenges.github.io
MIT License
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SAMPLing OA system parametrization
#50
Steboss
closed
5 years ago
9
Preliminary SAMPLing analysis and update main host-guest challenge analysis
#49
andrrizzi
closed
6 years ago
1
adding Hungarian algorithm option to type III pKa analysis
#48
MehtapIsik
closed
6 years ago
1
Adding SEM error bars to pKa correlation plots.
#47
MehtapIsik
closed
6 years ago
2
Correct pred:exp pKa pairining error in type III pKa analysis.
#46
MehtapIsik
closed
6 years ago
5
Analysis of type III pKa predictions.
#45
MehtapIsik
closed
6 years ago
1
First version of the main host-guest challenge analysis
#44
andrrizzi
closed
6 years ago
0
Update README for release 1.9
#43
andrrizzi
closed
6 years ago
0
Publish experimental pKa values
#42
MehtapIsik
closed
6 years ago
5
Publish experimental results for host-guest systems
#41
andrrizzi
closed
6 years ago
2
pKa predictions upload
#40
iorga
closed
6 years ago
2
New microstate ID added for SM10 (v1.8).
#39
MehtapIsik
closed
6 years ago
1
pKa challenge deadline extension
#38
MehtapIsik
closed
6 years ago
0
Add missing microstates to SM18 and SM20.
#37
MehtapIsik
closed
6 years ago
0
Update README.md for release.
#36
davidlmobley
closed
6 years ago
0
Correct name for cyclododecanamine
#35
davidlmobley
closed
6 years ago
0
Incorrect name in file
#34
davidlmobley
closed
6 years ago
1
Update deadlines
#33
davidlmobley
closed
6 years ago
0
Updates for pKa challenge
#32
MehtapIsik
closed
6 years ago
2
SAMPLing deadline?
#31
jmichel80
closed
6 years ago
5
Added converted files
#30
mrshirts
closed
6 years ago
2
Add a missing microstate to SM10.
#29
MehtapIsik
closed
6 years ago
0
Update microstates lists and microstate definition of pKa challenge
#28
MehtapIsik
closed
6 years ago
4
Fixing a link
#27
andrrizzi
closed
6 years ago
0
Add submission example for absolute free energy SAMPLing
#26
andrrizzi
closed
6 years ago
5
Add explicit ids of optional compounds for CB8
#25
davidlmobley
closed
6 years ago
2
Correct outdated sodium phosphate buffer concentration in an image
#24
davidlmobley
closed
6 years ago
0
Correct CB8 buffer concentration
#23
Steboss
closed
6 years ago
4
Correcting broken links in pKa instructions.
#22
MehtapIsik
closed
6 years ago
0
Update main challenge reference input files with correct ionic strength
#21
andrrizzi
closed
6 years ago
1
Update microstates of pKa challenge
#20
MehtapIsik
closed
6 years ago
10
Loading up SAMPLing files converted to other formats.
#19
mrshirts
closed
6 years ago
5
Fix outdated timing information in host_guest_instructions.md
#18
davidlmobley
closed
6 years ago
1
Add main challenge reference calculations input files
#17
andrrizzi
closed
6 years ago
22
Update pKa_challenge_instructions.md
#16
MehtapIsik
closed
6 years ago
1
Minor grammar fixes to micro/macro pKa section
#15
davidlmobley
closed
6 years ago
1
pKa challenge
#14
MehtapIsik
closed
6 years ago
4
Physical properties
#13
Steboss
closed
7 years ago
3
Add converted files
#12
mrshirts
closed
7 years ago
10
New SAMPLing files
#11
andrrizzi
closed
7 years ago
23
Add draft submission files for host-guest systems
#10
davidlmobley
closed
7 years ago
1
Finalize instructions for SAMPLing challenge
#9
davidlmobley
closed
7 years ago
16
Clean up description SAMPLing files in README
#8
andrrizzi
closed
7 years ago
0
Update README.md to reflect latest changes/PRs merged.
#7
davidlmobley
closed
7 years ago
1
14 potential molecules are shared for logD challenge.
#6
MehtapIsik
closed
7 years ago
3
Add SAMPLing system files
#5
andrrizzi
closed
7 years ago
3
Decide how many setups to include in the SAMPLing challenges
#4
davidlmobley
closed
7 years ago
19
Make documentation more clear about purpose of notebook
#3
davidlmobley
closed
7 years ago
1
Correct CB8 buffer concentration per Isaacs
#2
davidlmobley
closed
7 years ago
0
No directory `MoleculeFiles` in `SAMPL6/host_guest/`
#1
slochower
closed
7 years ago
2
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