Formal Charge Mass Calculation

topdownproteomics / sdk

Software solution for common top-down proteomics tasks

http://www.topdownproteomics.org/

MIT License

9 stars 4 forks source link

Formal Charge Mass Calculation #69

Closed rfellers closed 4 years ago

rfellers commented 4 years ago

Formal charge was not being considered when generating a chemical formula. If a formal charge is present, I modify the chemical formula by adding/removing hydrogen atoms.