You can get the most common isotope mass from the periodic table. Here is a small modification to the code you linked, https://gist.github.com/jasondbiggs/cadc261ed00a08054ad5c4a85cccd9d4
Jason Biggs On Mon, Mar 23, 2020 at 9:21 AM Pierre-Marie Allard < pierre-marie.all...@unige.ch> wrote: > 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 > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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