chemaxon.calculations.evaluate

def evaluate( mol: chemaxon.molecule.Molecule, expression: str, mol_format: str = None) -> str:

Evaluate chemical terms function.

Chemaxon's Chemical Terms is a language for adding advanced chemical intelligence to cheminformatics applications.

Chemical Terms provides chemistry and mathematical functions including:

  • property predictions
  • functional group recognition
  • isomer enumeration
  • conformer selection
  • ring and distance based topological functions
  • other electronical, steric and structural functions

Link: https://docs.chemaxon.com/display/docs/chemical-terms_index.md

Parameters
  • mol: Molecule - Input molecule
  • expression: str - chemterms expression
  • mol_format: str or None - (optional) format of the result molecule if the result is a molecule or molecule array, e.g. "smiles:u" (default: None). None means exporting the molecule result to smiles format.
Returns

str - result