Hi all !
I would like to calculate the exact mass (monoisotopic mass) of a compound given it's molecular formula. I am aware of the Descriptors.ExactMolWt() function. However I have problematic SMILES and InChI and would like to calculate the exact mass directly form the molecular formula. This thread reported a custom function [https://bioinformatics.stackexchange.com/a/9273](https://bioinformatics.stackexchange.com/a/9273) to calculate it using RDKit. However the GetMass() function returns the molecular weight on the given atom (meaned by it's isotopes). Is there and equivalent GetExactMass() somewhere ? Many thanks, PM _________________________________________ Pierre-Marie Allard Research Assistant - Natural Products Chemistry EPGL - UniGe - Geneva pierre-marie.all...@unige.ch<mailto:pierre-marie.all...@unige.ch>
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