Re: [Bkchem-user] Bkchem and Oasa scripting - getting the MolWeight

[My Th]

Hi!

molecule.get_mol_weight() should do the trick, e.g.:
import bkchem.oasa as o
smi = o.smiles.smiles()
smi.read_smiles("CCCC")
smi.get_structure().get_mol_weight()
58.12179999999999


Reinis

O , 2011-06-07 10:34 +0200, Alex Ander rakstīja:
> Ok, so recently I have been enjoying some of oasa's features of
> generating pdf's from a list of smiles as input.
> But, I'd like to have the molecular weight from each of the molecules
> generated.
> 
> Is it possible to get this with the same script? Perhaps outputting to
> a file?
> I may just look for different ways to get this value, but it would be
> nice to know how to do this in bkchem/oasa.
> 
> regards,
> Alexander
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