average_molecular_weight

skfp.descriptors.average_molecular_weight(mol: Mol) → float

Average molecular weight.

Calculates the average molecular weight of the molecule, defined as the molecular weight divided by the number of atoms.

This is different from “average molecular weight” in the context of isotopes [1].

Parameters:

mol (RDKit Mol object) – The molecule for which the average molecular weight is to be calculated.

References

[1]

https://chemistry.stackexchange.com/questions/150993/discrepancy-when-calulating-mol-weights-with-chemsketch-and-python-rdkit/150999#150999

Examples

>>> from rdkit.Chem import MolFromSmiles
>>> from skfp.descriptors import average_molecular_weight
>>> mol = MolFromSmiles("C1=CC=CC=C1")  # Benzene
>>> average_molecular_weight(mol)
13.018999999999998