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Issues: openforcefield/openff-toolkit
Informational Post: Releases 0.8.1 and 0.8.2 assign incorrect...
#809
opened Jan 8, 2021 by
j-wags
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De-duplicate small molecules in repo
code cleanup
effort:medium
priority:medium
#229
opened Apr 5, 2019 by
j-wags
Convenience Method to Find Force Field Parameters by Cosmetic Attributes
enhancement
#210
opened Mar 20, 2019 by
SimonBoothroyd
Investigate msys for export to Desmond DMS format
api extension
effort:high
#195
opened Mar 9, 2019 by
jchodera
Make RDKitToolkitWrapper.from_file throw an exception if an rdmol fails to load
effort:low
error handling
feedback needed
More information needed to triage
reliability
under discussion
#184
opened Feb 19, 2019 by
j-wags
Add functions to see which cheminformatics toolkits are being used on the backend
api extension
#158
opened Jan 12, 2019 by
j-wags
Detecting and handling molecule perception differences between toolkits
#156
opened Jan 4, 2019 by
j-wags
Add support for CommonChem JSON standard
enhancement
interoperability
#140
opened Nov 13, 2018 by
j-wags
Switch internal stereochemistry representation to CW/CCW and Cis/Trans
under discussion
#139
opened Nov 13, 2018 by
j-wags
Implement highly serializable data classes (eg. using Pydantic)
code cleanup
effort:high
#138
opened Nov 9, 2018 by
j-wags
Preserve Molecule core properties through RDMol/OEMol conversions
effort:high
reliability
under discussion
#135
opened Nov 6, 2018 by
j-wags
Decide good defaults for RDKitToolkitWrapper.generate_conformers
enhancement
good first issue
#123
opened Oct 25, 2018 by
j-wags
Add support for additional functional forms for vdW interactions
effort:medium
enhancement
priority:low
#109
opened Apr 26, 2018 by
bannanc
first protein ligand simulation set ups using openforcefield-rdkit
#107
opened Apr 19, 2018 by
pschmidtke
Provide a ChemistryFixer for molecule prep assistance
effort:high
enhancement
error handling
priority:medium
proton-transfer
A proton moved enough during a QM calculation to disrupt the cheminformatics representation
#78
opened Nov 21, 2017 by
davidlmobley
Speed up parameter assignment by reversing order?
enhancement
#51
opened Jul 19, 2017 by
davidlmobley
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