brainpy

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Hi, I was wondering whether it would be possible to bump the version of the package up so that wheels might become available for Python 3.11+? Currently it supports versions...

lukasz-migas

Not computing lighter isotopes

1

Greetings. Thanks for the great work on this project. I wanted to raise this issue in case it's not already known. For some compounds, the `isotopic_variants` function doesn't seem to...

abefrandsen

Difference in about 7.5 m/z with predicted and experimental spectra.

8

I'm not a mass spec person, but I've recently had to analyza a compound with formula that has multiple copper and sulphur atoms, and brainpy gives me pretty large deviations...

IgnacioJPickering

Simple formulas like H2O or HPO4 crash parse_formula()

3

When you have a formula with only 1 atom of the element (let's say H2O or HPO4), the function "parse_formula(formula)" would crash in line 123: `composition[_make_isotope_string(elem, int(isotope) if isotope else...

dcf1007

Update composition.py

1

When you have a formula with only 1 atom of the element (let's say H2O or HPO4), the function "parse_formula(formula)" would crash in line 123 `composition[_make_isotope_string(elem, int(isotope) if isotope else...

dcf1007