openforcefield nistdataselection issues

openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.

MIT License

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issues

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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 5 years ago
0
Fix RTD Configuration

#10 SimonBoothroyd closed 5 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 5 years ago
0
General Cleanup / Linting

#7 SimonBoothroyd closed 5 years ago
0
Initial Pass at Supporting Binary (and higher) Properties

#6 SimonBoothroyd closed 5 years ago
1
Added Option to Request Each Smirks is Exercised More than Once.

#5 SimonBoothroyd closed 5 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