| Limitation | Mitigation Strategy | | :--- | :--- | | | Use IQMOL or Jupyter notebooks for visualization. | | Alignment is manual | Pre-align using OpenBabel or RDKit’s shape alignment. | | No explicit solvation model | Use implicit solvation via external scripts before input. | | Steep learning curve | Study the examples/ directory in the source package. |

: Provides robust internal and external validation metrics, including Q2cap Q squared (cross-validation) and R2cap R squared (predictive) values.