samplchallenges SAMPL6 issues

samplchallenges / SAMPL6

Challenge inputs, details, and results for the SAMPL6 series of challenges

https://samplchallenges.github.io

MIT License

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issues

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Update links/info re special issues, fix some links

#100 davidlmobley closed 2 years ago
0
Links to SAMPL6 special issue of JCAMD

#99 mkgilson closed 2 years ago
0
Update analysis of logP predictions with extra molecules.

#98 MehtapIsik closed 4 years ago
2
Update logP analysis with corrected physical reference calculations

#97 MehtapIsik closed 4 years ago
0
SAMPLing challenge instructions link broken?

#96 jchodera closed 2 years ago
1
logP analysis with reassigned method catergories

#95 MehtapIsik closed 5 years ago
4
Remove PyCharm .idea folder

#94 andrrizzi closed 5 years ago
2
Final update of the SAMPLing analysis

#93 andrrizzi closed 5 years ago
0
Reference calculation analysis for extra molecules

#92 MehtapIsik closed 5 years ago
0
Migrate repo to samplchallenges org?

#91 jchodera closed 5 years ago
5
Method comparison plots

#90 bergazin closed 5 years ago
3
Add method comparisons

#89 bergazin closed 5 years ago
0
Add empirical reference calculations to logP analyis.

#88 MehtapIsik closed 5 years ago
5
Type I pKa analysis

#87 MehtapIsik closed 5 years ago
0
Update pKa type III analysis.

#86 MehtapIsik closed 5 years ago
0
Add dry GAFF and SMIRNOFF results

#85 bergazin closed 5 years ago
5
Add Kendall's Tau calculation to logP analysis

#84 MehtapIsik closed 5 years ago
1
Add dry smirnoff condition

#83 bergazin closed 5 years ago
3
Update analysis to handle separate AND combined analysis of reference calculations

#82 davidlmobley closed 5 years ago
1
Add in reference calculations

#81 bergazin closed 5 years ago
2
LogP journal issue deadline

#80 MehtapIsik closed 5 years ago
0
update logP analysis with 2 reference calculations

#79 MehtapIsik closed 5 years ago
4
Add CB8 concentration details

#78 davidlmobley closed 5 years ago
0
links for workshop video and slide decks

#77 MehtapIsik closed 5 years ago
0
Add virtual workshop details to logP challenge instructions.

#76 MehtapIsik closed 5 years ago
0
logP molecular statistics analysis

#75 MehtapIsik closed 5 years ago
0
Evaluations of logP predictions

#74 MehtapIsik closed 5 years ago
2
Release logP experimental data

#73 MehtapIsik closed 5 years ago
0
LogP challenge deadline extension to Mar 22, 2019

#72 MehtapIsik closed 5 years ago
0
logP submission issue

#71 hjuinj closed 5 years ago
2
Update "Uploading your predictions" section of logP_challenge_instructions.md

#70 MehtapIsik closed 5 years ago
0
Revert "LogP challenge open for submissions announcement"

#69 MehtapIsik closed 5 years ago
0
LogP challenge open for submissions announcement

#68 MehtapIsik closed 5 years ago
0
Add sign-up links to README

#67 bergazin closed 5 years ago
0
Missing link in README

#66 bergazin closed 5 years ago
0
logP challenge

#65 MehtapIsik closed 5 years ago
0
Update preliminary SAMPLing analysis

#64 andrrizzi closed 6 years ago
0
Add Zenodo DOI badge

#63 andrrizzi closed 6 years ago
0
Update README.md for release; add Zenodo integration

#62 davidlmobley closed 6 years ago
0
Paper figures (first revision) and update analysis directory structure

#61 andrrizzi closed 6 years ago
0
Host-guest binding challenge paper analysis code

#60 andrrizzi closed 6 years ago
0
Experimental microstate data for SM14.

#59 MehtapIsik closed 6 years ago
1
Add new version to README

#58 andrrizzi closed 6 years ago
0
Include SEMs in bootstrap confidence intervals

#57 andrrizzi closed 6 years ago
0
Experimental microstate data for SM07

#56 MehtapIsik closed 6 years ago
0
pKa type I analysis with closest and hungarian matching

#55 MehtapIsik closed 6 years ago
6
Minor correction to typeIII pKa analysis.

#54 MehtapIsik closed 6 years ago
0
Addition to pka type III analysis and experimental data

#53 MehtapIsik closed 6 years ago
11
Add details about PME parameters

#52 andrrizzi closed 6 years ago
0
Add special issue info

#51 davidlmobley closed 6 years ago
0