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Issues list

Include additional data, references
#72 opened Sep 23, 2020 by davidlmobley
20 tasks
The SDF files for charged compounds aren't listing the formal charges of the atoms
#68 opened May 28, 2019 by guoweiqi
2
Add machine-readable tables for all the sets
#67 opened Mar 7, 2018 by slochower
3
Mixed 1-4 scaling?
#62 opened Nov 17, 2017 by davidlmobley
2
Parmed bug affecting cyclodextrin files
#60 opened Sep 20, 2017 by andrrizzi
6
Provide compound ID for all files
#55 opened Aug 25, 2017 by davidlmobley
5
Should we use table titles and not numbers in markdown files?
#54 opened Aug 25, 2017 by davidlmobley
6
Deposit calculated values for provided files when available
#53 opened Aug 25, 2017 by davidlmobley
5
Provide bound-state starting structures for hosts
#50 opened Aug 22, 2017 by davidlmobley
5
Provide suitable README files for CB7, GDCC benchmarks
#49 opened Aug 22, 2017 by davidlmobley
Add additional supplementary data, perhaps in markdown files?
#42 opened Aug 2, 2017 by davidlmobley
5
CD mol2 files coordinates starting in the binding pocket
#41 opened Jul 31, 2017 by andrrizzi
20
Add README.md for host-guest inputs; add additional info
#23 opened Dec 20, 2016 by davidlmobley
Update lysozyme figures with residue labeling
#15 opened Sep 15, 2016 by davidlmobley
@davidlmobley
Split out sections into separate TeX files for better editing
#14 opened Sep 14, 2016 by davidlmobley
10
Decide whether to write and include info on what new benchmarks are most needed question
#9 opened Sep 11, 2016 by davidlmobley
Resurrect my spec sheet for benchmark set data planning
#7 opened Sep 11, 2016 by davidlmobley
@davidlmobley
Decide what criteria benchmark systems should meet question
#6 opened Sep 11, 2016 by davidlmobley
Provide guidance on here about documenting benchmark systems
#5 opened Sep 11, 2016 by davidlmobley
Add additional supporting data on host-guest and lysozyme systems data curation enhancement
#4 opened Sep 11, 2016 by davidlmobley
Attempt to associate benchmarks with readily available computational materials enhancement planning
#3 opened Sep 11, 2016 by davidlmobley
Attempt to associate benchmarks with readily available experimental materials enhancement planning
#2 opened Sep 11, 2016 by davidlmobley
Put raw data for paper tables here in a more easily accessible format data curation
#1 opened Sep 11, 2016 by davidlmobley
@davidlmobley
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