openforcefield openff-qcsubmit issues

openforcefield / openff-qcsubmit

Automated tools for submitting molecules to QCFractal

https://openff-qcsubmit.readthedocs.io/en/latest/index.html

MIT License

26 stars 4 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

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

Previous Next