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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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Issues list
ForceField round trip changes Angle parameterize field
bug
effort:low
priority:medium
#1672
opened Jul 20, 2023 by
ntBre
Unhelpful error message when
Topology.from_pdb
fails
error handling
#1666
opened Jul 3, 2023 by
mattwthompson
Explicitly support well-defined periodic box vectors
interoperability
reliability
#1645
opened Jun 15, 2023 by
mattwthompson
VirtualSiteType.inPlaneAngle and outOfPlaneAngle._unit is None
#1641
opened Jun 13, 2023 by
lilyminium
OpenEyeToolkitWrapper.canonical_order_atoms loses metadata and ignores atom_map
bug
#1639
opened Jun 13, 2023 by
j-wags
FAQ is now actively wrong in saying that we don't support PDB input
documentation
#1597
opened Apr 27, 2023 by
j-wags
Preparing a molecule using the rdkit back end fails due to conformer generation
bug
#1560
opened Mar 7, 2023 by
mark-mackey-cresset
Document common residue-related system preparation operations
documentation
#1554
opened Feb 23, 2023 by
mattwthompson
Can't load ForceFields from previously valid .offxml files with newer versions of openff.units
#1529
opened Jan 30, 2023 by
timbernat
Strange behavior when applying
.index()
to list of molecules read from sdf
bug
effort:medium
priority:low
#1517
opened Jan 23, 2023 by
ijpulidos
unique_molecules
argument should not be optional
api breaking
code cleanup
effort:low
priority:low
#1485
opened Dec 8, 2022 by
Yoshanuikabundi
Molecule.enumerate_tautomers() can return empty list
priority:medium
#1464
opened Nov 14, 2022 by
jchodera
N-methyl groups can be inappropriately perceived in molecules like N-methyl leucine
#1454
opened Nov 7, 2022 by
Yoshanuikabundi
Molecule.from_polymer_pdb does not register double bond stereochemistry (E/Z)
bug
pdb reading
priority:high
#1453
opened Nov 4, 2022 by
ziyuanzhao2000
ProTip!
Updated in the last three days: updated:>2025-02-17.