.. Generated by tools/update_cli_reference.py; do not edit.

.. code-block:: text

   surfacia mol-info



   options:
     -h, --help
       show this help message and exit
     -i, --input INPUT
       Input CSV file containing SMILES column
     --smiles SMILES
       Single SMILES string to analyze
     -o, --output OUTPUT
       Output CSV file for molecular properties
     --properties PROPERTIES
       Properties to calculate: mw, logp, hbd, hba, tpsa, rotatable_bonds, etc.

   Examples:
     # Analyze single molecule
     surfacia mol-info --smiles "CCO"

     # Analyze molecules from CSV file
     surfacia mol-info -i molecules.csv

     # Save results to file
     surfacia mol-info -i molecules.csv -o molecular_properties.csv

     # Calculate specific properties only
     surfacia mol-info --smiles "CCO" --properties mw logp hbd hba

   Properties Available:
     - mw: Molecular weight
     - logp: Partition coefficient
     - hbd: Hydrogen bond donors
     - hba: Hydrogen bond acceptors
     - tpsa: Topological polar surface area
     - rotatable_bonds: Number of rotatable bonds
     - aromatic_rings: Number of aromatic rings
     - heavy_atoms: Number of heavy atoms
