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Issues list

Different behavior rdkit vs. smiles
#1563 opened Mar 17, 2023 by wutobias
7
Preparing a molecule using the rdkit back end fails due to conformer generation bug
#1560 opened Mar 7, 2023 by mark-cresset
Document common residue-related system preparation operations documentation
#1554 opened Feb 23, 2023 by mattwthompson
1
Saturated Planner nitrogen
#1547 opened Feb 14, 2023 by xiki-tempula
1
Possible deployment issues with AmberTools on macOS 13 with x86 architecture
#1548 opened Feb 12, 2023 by xperrylinn
23
ParmEd 4 breaks examples external dependencies
#1532 opened Jan 31, 2023 by mattwthompson
2
Can't load ForceFields from previously valid .offxml files with newer versions of openff.units
#1529 opened Jan 30, 2023 by timbernat
1
Strange behavior when applying .index() to list of molecules read from sdf bug effort:medium priority:low
#1517 opened Jan 23, 2023 by ijpulidos
1
Remove openff.toolkit.typing.engines.chemistry module
#1500 opened Jan 4, 2023 by mattwthompson 0.14.0
Add normalization code
#1490 opened Dec 11, 2022 by lilyminium
1
unique_molecules argument should not be optional api breaking code cleanup effort:low priority:low
#1485 opened Dec 8, 2022 by Yoshanuikabundi
3
Molecule.enumerate_tautomers() can return empty list priority:medium
#1464 opened Nov 14, 2022 by jchodera
10
N-methyl groups can be inappropriately perceived in molecules like N-methyl leucine
#1454 opened Nov 7, 2022 by Yoshanuikabundi
1
Molecule.from_polymer_pdb does not register double bond stereochemistry (E/Z) bug pdb reading priority:high
#1453 opened Nov 4, 2022 by ziyuanzhao2000
3
Look into writing WBOs to SDF files
#1452 opened Nov 3, 2022 by mattwthompson
openff.toolkit.utils.utils is excluded from CI doctests
#1449 opened Nov 3, 2022 by Yoshanuikabundi
Molecule.from_polymer_pdb() fails with RDKit on BACE PDB bug pdb reading priority:high
#1432 opened Oct 18, 2022 by Yoshanuikabundi
2
Label Molecules breaks with plugin vsite handlers
#1422 opened Oct 10, 2022 by jthorton
1
Unexpected Unspecified Stereochemistry Error in Molecule.from_rdkit
#1410 opened Sep 29, 2022 by wutobias
5
Kekulization of symmetric molecules can cause stereochemistry check to fail
#1405 opened Sep 22, 2022 by Yoshanuikabundi
Replace MiniDrugBank with a compact, reliable molecule set effort:high reliability tests
#1403 opened Sep 21, 2022 by mattwthompson
1
Plugin vsite handler support effort:medium enhancement priority:medium
#1382 opened Aug 26, 2022 by jthorton
1
Torsions with 90/270 degree phases are sometimes mis-applied bug effort:medium priority:high
#1370 opened Aug 16, 2022 by wenyan4work
19
Molecule.enumerate_stereoisomers fails on some molecules with OpenEye toolkit backend
#1364 opened Aug 7, 2022 by jchodera
1
ForceField allows multiple parameters to have the same SMIRKS patterns bug effort:medium priority:medium
#1363 opened Aug 5, 2022 by mattwthompson
4
ProTip! no:milestone will show everything without a milestone.