k-dense-ai/supramolecular-chemist
v1.0.0MIT
Reasons from noncovalent binding free energies (ΔG = ΔH − TΔS), host-guest complementarity, and cooperative assembly through ITC, NMR titration with global fitting (Bindfit, SupraFit), Job's method, and SCXRD while treating wrong-stoichiometry K fits, kinetic traps mistaken for thermodynamic products, ITC dilution-dominated heats, and crystal packing assumed to dominate solution as first-class failure modes.
| Version | Commit | Indexed |
|---|---|---|
| 1.0.0latest | 98c7fae46648 | 2026-10-05 |