Skip to content

Issues: openforcefield/openff-toolkit

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

227 Open 676 Closed
227 Open 676 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

PDBs written without coordinates with OpenEye, sometimes bug
#1967 opened Nov 15, 2024 by lilyminium
1
4
Combine force fields in-memory reliability
#1948 opened Oct 21, 2024 by mattwthompson
1
Failing to assign AM1 charges with ambertools on macOS-13
#1947 opened Oct 21, 2024 by lilyminium
1
Optionally preserve ambertools temporary directory
#1931 opened Aug 30, 2024 by stgeo
5
Problem creating topology for POPC using Interchange.from_smirnoff() bug
#1929 opened Aug 28, 2024 by dkchalmers
9
Confusing HierarchyElement.__str__() reliability
#1924 opened Aug 5, 2024 by mattwthompson
Atom-level and residue-level metadata easily fall out of sync bug documentation pdb reading reliability
#1921 opened Aug 2, 2024 by mattwthompson
5
Partial charge methods fail in clean environment
#1911 opened Jul 26, 2024 by slochower
24
Improve citation guidelines documentation
#1905 opened Jul 10, 2024 by mattwthompson
Openeye license check
#1896 opened Jun 19, 2024 by insukjoung
@j-wags
6
OpenEye license check in OpenEyeToolkitWrapper
#1895 opened Jun 18, 2024 by isty2e
2
Generating conformers with some single ions in OpenEye results in additional ghost atoms
#1892 opened Jun 14, 2024 by lilyminium
how to describe a terminal atom type with openff
#1876 opened May 23, 2024 by Lili-Cao
6
Allow global toolkit conformer generation for assign_partial_charges
#1863 opened Apr 17, 2024 by lilyminium
oemol.GetConfs() consuming large amount of memory even when no conformers are present
#1855 opened Apr 5, 2024 by lilyminium
4
Add example demonstrating use of charge_from_molecules documentation effort:low examples
#1850 opened Apr 1, 2024 by mattwthompson
Unused, undocumented argument assume_missing_is_default in check_handler_compatibility
#1843 opened Mar 21, 2024 by mattwthompson
Add method for deleting conformer(s) api extension priority:medium reliability
#1841 opened Mar 19, 2024 by mattwthompson
4
Change defaults and allow configuration of Antechamber charge assignment threads
#1831 opened Mar 6, 2024 by Yoshanuikabundi
Topology.from_pdb(_additional_substructures=... can use a LOT of memory
#1829 opened Mar 4, 2024 by Yoshanuikabundi
2
Infer bond orders and formal charges
#1828 opened Mar 4, 2024 by peastman
20
Zero-width spaces in SMILES cause unexpected behaviour.
#1807 opened Jan 10, 2024 by Yoshanuikabundi
2
Molecule.enumerate_protomers can produce unreliable results bug reliability
#1799 opened Dec 21, 2023 by mattwthompson
Molecule.enumerate_stereoisomers uses British spelling 'rationalise' instead of 'rationalize' api breaking effort:low priority:low
#1777 opened Nov 26, 2023 by jchodera
Current Molecule hashing is dangerous api breaking effort:medium reliability
#1772 opened Nov 21, 2023 by mattwthompson
1
2
ProTip! Type g i on any issue or pull request to go back to the issue listing page.