matchms.filtering.filter_utils.get_neutral_mass_from_smiles module

matchms.filtering.filter_utils.get_neutral_mass_from_smiles.get_molecular_weight_neutral_mass(smiles: str) → float

Get the (average) molecular weight for the isotopic distribution of the SMILES code.

Args:

smiles (str): SMILES string describing the structure of the molecule.

Raises:

ImportError: Raises import error if RDKitChem is not found.

Returns:

float: Average molecular mass.

matchms.filtering.filter_utils.get_neutral_mass_from_smiles.get_monoisotopic_neutral_mass(smiles: str) → float

Get the monoisotopic neutral mass from a SMILES string chemical identifier for the described molecule.

Args:

smiles (str): SMILES string defining the structure of the molecule.

Raises:

ImportError: If RDkit chem is not installed.

Returns:

float: Computed monoisotopic mass.