Issues

• compress(freeze_molecules=True) misplaces molecules in triclinic cells

  bugeffort-1p-3
  zincware/molify#135 · Filter by author PythonFZ opened on Oct 2, 2026

• iter_fragments and get_substructures fragments keep the parent's connectivity

  bugeffort-2p-2
  zincware/molify#134 · Filter by author PythonFZ opened on Oct 2, 2026

• read pdb files

  zincware/molify#99 · Filter by author PythonFZ opened on Dec 10, 2025

• save r_ij in edge information?

  zincware/molify#93 · Filter by author PythonFZ opened on Nov 26, 2025

• reference for packages / papers

  zincware/molify#84 · Filter by author PythonFZ opened on Nov 14, 2025

• compare / integrate with openbabel

  zincware/molify#81 · Filter by author PythonFZ opened on Nov 5, 2025
  1

• select hydrogens via SMARTS

  zincware/molify#78 · Filter by author PythonFZ opened on Oct 23, 2025

• ensure pack structures are the same as their wrapped ones

  zincware/molify#54 · Filter by author PythonFZ opened on Jul 16, 2025

• match molecules larger than box size

  zincware/molify#43 · Filter by author PythonFZ opened on Jun 4, 2025