molecular_weight

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

Molecular weight.

Calculates the molecular weight of the molecule. This is average molecular weight in terms of isotopes [1].

Parameters:

mol (RDKit Mol object) – The molecule for which the 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 molecular_weight
>>> mol = MolFromSmiles("C1=CC=CC=C1")  # Benzene
>>> molecular_weight(mol)
78.11399999999999