Issues

• [Feature + Benchmark] Universal bond-order perception: reusable chemistry engine with strict Open Babel superiority gates

  SchrodingersCattt/MolCrysKit#174 · Filter by author SchrodingersCattt opened on Oct 13, 2026

• Feature request: complete symmetry-constrained molecular-crystal construction with special positions, disorder, and CIF round trips

  enhancement
  SchrodingersCattt/MolCrysKit#172 · Filter by author SchrodingersCattt opened on Oct 10, 2026

• Design proposal: decision-level disorder model, constrained enumeration, and isomer classification

  SchrodingersCattt/MolCrysKit#157 · Filter by author SchrodingersCattt opened on Sep 7, 2026

• [Benchmark] Establish a reproducible, system-wide performance benchmark suite

  SchrodingersCattt/MolCrysKit#150 · Filter by author SchrodingersCattt opened on Aug 31, 2026

• [Benchmark] Systematically test accuracy of disorder, H-completion modules using newer version

  SchrodingersCattt/MolCrysKit#149 · Filter by author SchrodingersCattt opened on Aug 31, 2026

• feat: constrained ring-conformation solver (ring closure + bond-length preservation)

  SchrodingersCattt/MolCrysKit#118 · Filter by author SchrodingersCattt opened on Jul 30, 2026

• Disorder solver: replace synthetic group inference with physics-based scoring

  enhancement
  SchrodingersCattt/MolCrysKit#98 · Filter by author SchrodingersCattt opened on Jul 3, 2026