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openforcefield
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nistdataselection
Records the tools and decisions used to select NIST data for curation.
MIT License
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Add Support for Rendering Groups of SMILES
#25
SimonBoothroyd
closed
4 years ago
0
Add Utility for Rendering Lists of SMILES
#24
SimonBoothroyd
closed
4 years ago
0
Remove Unused Travis File
#23
SimonBoothroyd
closed
4 years ago
0
Add CMILES For Smiles Standardization
#22
SimonBoothroyd
closed
4 years ago
0
GitHub Actions
#21
SimonBoothroyd
closed
4 years ago
0
[Sage Discussion]: Water Fitting
#20
ocmadin
opened
4 years ago
4
[Sage Discussion]: Crystal data
#19
ocmadin
opened
4 years ago
1
[Sage Discussion]: Host-guest/protein ligand binding data
#18
ocmadin
opened
4 years ago
2
[Sage Discussion]: Pure/Mixture data split
#17
ocmadin
opened
4 years ago
2
[Sage Discussion]: Mixture Data Selection
#16
ocmadin
opened
4 years ago
2
[Sage Discussion]: Mixture Properties
#15
ocmadin
opened
4 years ago
1
[Sage Discussion]: Pure Compound Data Selection
#14
ocmadin
opened
4 years ago
2
[Sage Discussion]: Pure Compound Properties
#13
ocmadin
opened
4 years ago
7
[Sage Discussion]: Data to use for the next round of force field fitting
#12
ocmadin
opened
4 years ago
2
Fix RTD Configuration
#11
SimonBoothroyd
closed
4 years ago
0
Fix RTD Configuration
#10
SimonBoothroyd
closed
4 years ago
0
Cleanup Substance and Data Point Selection
#9
SimonBoothroyd
closed
4 years ago
0
Add Ability to Request Minimum Number of Substances Per Property
#8
SimonBoothroyd
closed
4 years ago
0
General Cleanup / Linting
#7
SimonBoothroyd
closed
4 years ago
0
Initial Pass at Supporting Binary (and higher) Properties
#6
SimonBoothroyd
closed
4 years ago
1
Added Option to Request Each Smirks is Exercised More than Once.
#5
SimonBoothroyd
closed
4 years ago
0
More Robust Way to Chose Data Points
#4
SimonBoothroyd
closed
5 years ago
0
Add the Option to Create a LaTeX Report File
#3
SimonBoothroyd
closed
5 years ago
0
A First Pass at Curating the Optimisation Data Set
#2
SimonBoothroyd
closed
5 years ago
0
Add Support for Data Extraction from Raw Files
#1
SimonBoothroyd
closed
5 years ago
0
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