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FileNotFoundError: '[...]/data/defaults.txt/constants.txt'
#2044 · j-wags opened on Apr 10, 2025
3

Labels Milestones New issue

mmCIF/PDBx support

#2159

· whmidgley opened

on Mar 5, 2026

Misleading error message for adding a duplicate VirtualSite parameter

#2157

· lilyminium opened

on Feb 25, 2026

Isomorphism comparisons are (still) slow on similar large molecules (tautomer)

#2155

· FinnOD opened

on Feb 23, 2026

Support installing with pip

#2154

· peastman opened

on Feb 18, 2026

`ForceField.label_molecules` docstring outdated

#2153

· mattwthompson opened

on Feb 18, 2026

[nonblocking] aromaticity_model doesn't propagate

#2152

· jaclark5 opened

on Feb 18, 2026

Vsite serialization is failing

#2150

· j-wags opened

on Feb 16, 2026

assign_partial_charges does not pass the toolkit_registry argument to openff-nagl

#2149

· lilyminium opened

on Feb 9, 2026

`Molecule.to_file(..., file_format='pdb')` with OpenEye produces a PDB file without elements

#2148

· Yoshanuikabundi opened

on Feb 3, 2026

Inconsistency between OpenMM simulation run with interchange AMBER and serialized OpenMM system files

#2136

· spencercguo opened

on Dec 15, 2025

Some tests are slow

#2132

· mattwthompson opened

on Dec 12, 2025

NAGLToolkitWrapper warning thrown when not using NAGL

#2131

· IAlibay opened

on Dec 10, 2025