subject:"\[Rdkit\-discuss\] Get the Exact Mass from a Molecular Formula field"

Re: [Rdkit-discuss] Get the Exact Mass from a Molecular Formula field

2020-03-23 Thread Jason Biggs

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:

[Rdkit-discuss] Get the Exact Mass from a Molecular Formula field

2020-03-23 Thread Pierre-Marie Allard

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.