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OpenChemistry / avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
https://two.avogadro.cc/
BSD 3-Clause "New" or "Revised" License
468 stars 174 forks source link

Isotopic "exact masses" #895

Open ghutchis opened 2 years ago

ghutchis commented 2 years ago

Right now, the properties only list molecular mass. Many times (e.g., mass spec) one wants the isotopic exact mass instead.

We should implement the exact mass for the most abundant isotopes (and perhaps also the full table of isotopic masses).

e.g. https://www.nist.gov/pml/atomic-weights-and-isotopic-compositions-relative-atomic-masses

harshit4311 commented 12 months ago

I would like to work on this!