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openforcefield
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openff-qcsubmit
Automated tools for submitting molecules to QCFractal
https://openff-qcsubmit.readthedocs.io/en/latest/index.html
MIT License
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add ChargeFilter to the docs
#153
jthorton
closed
3 years ago
1
Split MMSpec and MLSpec from QCSpec
#152
jthorton
opened
3 years ago
5
Charge filter
#151
jthorton
closed
3 years ago
1
Expose keywords via the QCSpec
#150
SimonBoothroyd
closed
3 years ago
1
Torsion selection rework
#149
jthorton
closed
3 years ago
2
Fix retrieving data from snowflake server
#148
SimonBoothroyd
closed
3 years ago
1
Make `long_description_url` metadata optional
#147
SimonBoothroyd
closed
3 years ago
1
Switch theme to openff-sphinx-theme
#146
Yoshanuikabundi
closed
2 years ago
1
Add result collection examples
#145
SimonBoothroyd
closed
3 years ago
2
Fix mocking imports for sphinx doc builds
#144
SimonBoothroyd
closed
3 years ago
1
Migrate the documentation to use sphinx
#143
SimonBoothroyd
closed
3 years ago
1
Refactor molecules to pdf into utility module
#142
SimonBoothroyd
closed
3 years ago
1
Add API to summarize result collection SMIRNOFF coverage
#141
SimonBoothroyd
closed
3 years ago
4
Add result filter for unperceivable 3D stereochemistry
#140
SimonBoothroyd
closed
3 years ago
1
Add conformer RMSD result filter
#139
SimonBoothroyd
closed
3 years ago
2
LowestEnergyFilter
#138
jthorton
closed
3 years ago
1
Remove atom maps
#137
jthorton
closed
3 years ago
1
Fragmenter update
#136
jthorton
closed
3 years ago
1
Component result update
#135
jthorton
closed
3 years ago
1
Make non-standard attributes optional
#134
jthorton
closed
3 years ago
1
Component/Factory update
#133
jthorton
closed
3 years ago
2
Rotor update
#132
jthorton
closed
3 years ago
1
Problem when input mol has atom map
#131
j-wags
closed
3 years ago
1
Local dataset validation
#130
jthorton
opened
3 years ago
0
Add optimization result collection to basic result collection
#129
SimonBoothroyd
closed
3 years ago
2
Fix key error when entry not in result query
#128
SimonBoothroyd
closed
3 years ago
1
Results Element filter
#127
jthorton
closed
3 years ago
1
Add debug logging to result querying
#126
SimonBoothroyd
closed
3 years ago
2
Charge result filter
#125
jthorton
closed
3 years ago
1
Fix stereochemistry error when creating molecule from SMILES
#124
SimonBoothroyd
closed
3 years ago
1
Add fixed hydrogen inchi/inchikey to attributes
#123
jthorton
closed
3 years ago
1
Make `qcfractal` an optional import
#122
SimonBoothroyd
closed
3 years ago
1
Implement optimization collection to basic dataset
#121
SimonBoothroyd
closed
3 years ago
2
Add record status result filter
#120
SimonBoothroyd
closed
3 years ago
1
Add base class for CMILES results filters
#119
SimonBoothroyd
closed
3 years ago
1
Add h-bond and connectivity results filters
#118
SimonBoothroyd
closed
3 years ago
1
Update project to most recent layout
#117
SimonBoothroyd
closed
3 years ago
2
Add base class for result record filters
#116
SimonBoothroyd
closed
3 years ago
1
Make `openmmforcefields` an optional dependency
#115
SimonBoothroyd
closed
3 years ago
1
Include corresponding final molecule in `to_records`
#114
SimonBoothroyd
closed
3 years ago
1
Add cached versions of QC record and molecule queries
#113
SimonBoothroyd
closed
3 years ago
1
Add SMARTS and SMILES result filters
#112
SimonBoothroyd
closed
3 years ago
1
Remove circular reference in `results` module
#111
SimonBoothroyd
closed
3 years ago
1
Add helpers to mock result collections
#110
SimonBoothroyd
closed
3 years ago
1
Add initial result filter API
#109
SimonBoothroyd
closed
3 years ago
1
Dataset submission refactor, `ProcessPool` parallelism
#108
dotsdl
closed
3 years ago
10
Ensure multiple conformers generated for `test_rmsd_filter`
#107
SimonBoothroyd
closed
3 years ago
1
Redesign the results classes
#106
SimonBoothroyd
closed
3 years ago
1
Create CMILES object directly from a molecule
#105
SimonBoothroyd
closed
3 years ago
1
Fragmenter limited to python<=3.7
#104
jthorton
closed
3 years ago
1
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